Matthieu Schapira

Principal Investigator

University of Toronto
Group Research and Members
matthieu.schapira@utoronto.ca
Research Areas

Matthieu Schapira, PhD is a Professor in the Department of Pharmacology and Toxicology, UofT, and is the head of computational chemistry, protein bioinformatics, and data management at the SGC-Toronto. He leads the CACHE initiative for benchmarking computational ‘hit finding’. Dr. Schapira is a recognized authority in the structural chemistry of drug target classes such as chromatin regulators, ubiquitylation pathways and WDR proteins, and has created popular online informatics resources for these targets such as Chromohub, Ubihub and ChemBioPort.  His trainees have gone on to become important innovators in AI-driven drug discovery including Dr. Kong Nguyen, now VP of computer-aided drug design at Atomwise, a leading AI drug discovery biotech in San Francisco and Dr. Melissa Landon, former Research Associate, now Chief Strategy Officer at Cyclica, an internationally recognized AI drug discovery biotech in Toronto. Dr. Schapira collaborates extensively with Cyclica and Atomwise  and with others in the AI field.

Small Molecule Screen Identifies Non-catalytic USP3 Chemical Handle.
Mann MK, Wolf E, Silva M, Kwak HA, Wilson B, Bolotokova A, Wilson DJ, Harding RJ, Schapira M
ACS Omega. 2024 9(1):917-924. doi: 10.1021/acsomega.3c07070
PMID: 38222562

Methods for computer-assisted PROTAC design.
Rovers E, Schapira M
Methods Enzymol. 2023 690:311-340. doi: 10.1016/bs.mie.2023.06.020
PMID: 37858533

ProxyBind: A compendium of binding sites for proximity-induced pharmacology.
Rovers E, Liu L, Schapira M
Comput Struct Biotechnol J. 2022 20:6163-6171. doi: 10.1016/j.csbj.2022.11.010
PMID: 36420167

A chemical probe targeting the PWWP domain alters NSD2 nucleolar localization.
Dilworth D, Hanley RP, Ferreira de Freitas R, Allali-Hassani A, Zhou M, Mehta N, Marunde MR, Ackloo S, Carvalho Machado RA, Khalili Yazdi A, Owens DDG, Vu V, Nie DY, Alqazzaz M, Marcon E, Li F, Chau I, Bolotokova A, Qin S, Lei M, Liu Y, Szewczyk MM, Dong A, Kazemzadeh S, Abramyan T, Popova IK, Hall NW, Meiners MJ, Cheek MA, Gibson E, Kireev D, Greenblatt JF, Keogh MC, Min J, Brown PJ, Vedadi M, Arrowsmith CH, Barsyte-Lovejoy D, James LI, Schapira M
Nat Chem Biol. 2021 . doi: 10.1038/s41589-021-00898-0
PMID: 34782742

Structure-Activity Relationship of USP5 Inhibitors.
Mann MK, Zepeda-Velázquez CA, González-Álvarez H, Dong A, Kiyota T, Aman AM, Loppnau P, Li Y, Wilson B, Arrowsmith CH, Al-Awar R, Harding RJ, Schapira M
J Med Chem. 2021 . doi: 10.1021/acs.jmedchem.1c00889
PMID: 34648286

Genetic Variability of the SARS-CoV-2 Pocketome.
Yazdani S, De Maio N, Ding Y, Shahani V, Goldman N, Schapira M
J Proteome Res. 2021 . doi: 10.1021/acs.jproteome.1c00206
PMID: 34180678

Structure-based view of the druggable genome.
Wang J, Yazdani S, Han A, Schapira M
Drug Discov. Today. 2020 . doi: 10.1016/j.drudis.2020.02.006
PMID: 32084498

Targeted protein degradation: expanding the toolbox
Schapira M, Calabrese MF, Bullock AN, Crews CM
Nature Reviews Drug Discovery. 2019 18:949-963. doi: 10.1038/s41573-019-0047-y
PMID: 31666732

Discovery of small molecule antagonists of the USP5 zinc finger ubiquitin-binding domain.
Mann MK, Franzoni I, de Freitas RF, Tempel W, Houliston S, Smith L, Vedadi M, Arrowsmith CH, Harding RJ, Schapira M
J. Med. Chem.. 2019 . doi: 10.1021/acs.jmedchem.9b00988
PMID: 31663737

Targeting non-bromodomain chromatin readers.
Arrowsmith CH, Schapira M
Nat. Struct. Mol. Biol.. 2019 26(10):863-869. doi: 10.1038/s41594-019-0290-2
PMID: 31582844

Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
Ferreira de Freitas R, Harding RJ, Franzoni I, Ravichandran M, Mann MK, Ouyang H, Lautens M, Santhakumar V, Arrowsmith CH, Schapira M
J. Med. Chem.. 2018 . doi: 10.1021/acs.jmedchem.8b00258
PMID: 29741882

WD40 repeat domain proteins: a novel target class?
Schapira M, Tyers M, Torrent M, Arrowsmith CH
Nat Rev Drug Discov. 2017 . doi: 10.1038/nrd.2017.179
PMID: 29026209

Disease Association and Druggability of WD40 Repeat Proteins.
Song R, Wang ZD, Schapira M
J. Proteome Res.. 2017 . doi: 10.1021/acs.jproteome.7b00451
PMID: 28956604

Discovery of a Potent and Selective Coactivator Associated Arginine Methyltransferase 1 (CARM1) Inhibitor by Virtual Screening.
Ferreira de Freitas R, Eram MS, Smil D, Szewczyk MM, Kennedy S, Brown PJ, Santhakumar V, Barsyte-Lovejoy D, Arrowsmith CH, Vedadi M, Schapira M
J. Med. Chem.. 2016 . doi: 10.1021/acs.jmedchem.6b00668
PMID: 27390919

Discovery of a Potent Class I Protein Arginine Methyltransferase Fragment Inhibitor.
Ferreira de Freitas R, Eram MS, Szewczyk MM, Steuber H, Smil D, Wu H, Li F, Senisterra G, Dong A, Brown PJ, Hitchcock M, Moosmayer D, Stegmann CM, Egner U, Arrowsmith C, Barsyte-Lovejoy D, Vedadi M, Schapira M
J. Med. Chem.. 2016 . doi: 10.1021/acs.jmedchem.5b01772
PMID: 26824386

Probing the epigenome.
Huston A, Arrowsmith CH, Knapp S, Schapira M
Nat. Chem. Biol.. 2015 11(8):542-5. doi: 10.1038/nchembio.1871
PMID: 26196765

Discovery of a Dual PRMT5-PRMT7 Inhibitor.
Smil D, Eram MS, Li F, Kennedy S, Szewczyk MM, Brown PJ, Barsyte-Lovejoy D, Arrowsmith CH, Vedadi M, Schapira M
ACS Med Chem Lett. 2015 6(4):408-12. doi: 10.1021/ml500467h
PMID: 25893041

Structural diversity of the epigenetics pocketome.
Cabaye A, Nguyen KT, Liu L, Pande V, Schapira M
Proteins. 2015 . doi: 10.1002/prot.24830
PMID: 25974248

Structural biology and chemistry of protein arginine methyltransferases.
Schapira M, Ferreira de Freitas R
Medchemcomm. 2014 5(12):1779-1788. doi: 10.1039/c4md00269e
PMID: 26693001

A global assessment of cancer genomic alterations in epigenetic mechanisms.
Shah MA, Denton EL, Arrowsmith CH, Lupien M, Schapira M
Epigenetics Chromatin. 2014 7(1):29. doi: 10.1186/1756-8935-7-29
PMID: 25484917

ChromoHub V2: Cancer Genomics.
Shah MA, Denton EL, Liu L, Schapira M
Bioinformatics. 2013 . doi: 10.1093/bioinformatics/btt710
PMID: 24319001

Bromo-deaza-SAH: A potent and selective DOT1L inhibitor.
Yu W, Smil D, Li F, Tempel W, Fedorov O, Nguyen KT, Bolshan Y, Al-Awar R, Knapp S, Arrowsmith CH, Vedadi M, Brown PJ, Schapira M
Bioorg. Med. Chem.. 2013 21(7):1787-94. doi: 10.1016/j.bmc.2013.01.049
PMID: 23433670

Strategy to Target the Substrate Binding site of SET Domain Protein Methyltransferases.
Nguyen KT, Li F, Poda G, Smil D, Vedadi M, Schapira M
J Chem Inf Model. 2013 . doi: 10.1021/ci300596x
PMID: 23410263

Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Yu W, Chory EJ, Wernimont AK, Tempel W, Scopton A, Federation A, Marineau JJ, Qi J, Barsyte-Lovejoy D, Yi J, Marcellus R, Iacob RE, Engen JR, Griffin C, Aman A, Wienholds E, Li F, Pineda J, Estiu G, Shatseva T, Hajian T, Al-Awar R, Dick JE, Vedadi M, Brown PJ, Arrowsmith CH, Bradner JE, Schapira M
Nat Commun. 2012 3:1288. doi: 10.1038/ncomms2304
PMID: 23250418

2024

Emerging structure-based computational methods to screen the exploding accessible chemical space.
Bedart C, Simoben CV, Schapira M
Curr Opin Struct Biol. 10.04.2024 86:102812. doi: 10.1016/j.sbi.2024.102812
PMID: 38603987

Big data and benchmarking initiatives to bridge the gap from AlphaFold to drug design.
Schapira M, Halabelian L, Arrowsmith CH, Harding RJ
Nat Chem Biol. 08.03.2024 . doi: 10.1038/s41589-024-01570-z
PMID: 38459278

Small Molecule Screen Identifies Non-catalytic USP3 Chemical Handle.
Mann MK, Wolf E, Silva M, Kwak HA, Wilson B, Bolotokova A, Wilson DJ, Harding RJ, Schapira M
ACS Omega. 09.01.2024 9(1):917-924. doi: 10.1021/acsomega.3c07070
PMID: 38222562

2023

Methods for computer-assisted PROTAC design.
Rovers E, Schapira M
Methods Enzymol. 20.10.2023 690:311-340. doi: 10.1016/bs.mie.2023.06.020
PMID: 37858533

Discovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6.
Harding RJ, Franzoni I, Mann MK, Szewczyk MM, Mirabi B, Ferreira de Freitas R, Owens DDG, Ackloo S, Scheremetjew A, Juarez-Ornelas KA, Sanichar R, Baker RJ, Dank C, Brown PJ, Barsyte-Lovejoy D, Santhakumar V, Schapira M, Lautens M, Arrowsmith CH
J Med Chem. 27.07.2023 . doi: 10.1021/acs.jmedchem.3c00314
PMID: 37499118

Target 2035 - an update on private sector contributions.
Ackloo S, Antolin AA, Bartolome JM, Beck H, Bullock A, Betz UAK, Böttcher J, Brown PJ, Chaturvedi M, Crisp A, Daniels D, Dreher J, Edfeldt K, Edwards AM, Egner U, Elkins J, Fischer C, Glendorf T, Goldberg S, Hartung IV, Hillisch A, Homan E, Knapp S, Köster M, Krämer O, Llaveria J, Lessel U, Lindemann S, Linderoth L, Matsui H, Michel M, Montel F, Mueller-Fahrnow A, Müller S, Owen DR, Saikatendu KS, Santhakumar V, Sanderson W, Scholten C, Schapira M, Sharma S, Shireman B, Sundström M, Todd MH, Tredup C, Venable J, Willson TM, Arrowsmith CH
RSC Med Chem. 22.06.2023 14(6):1002-1011. doi: 10.1039/d2md00441k
PMID: 37360399

Discovery of a Novel DCAF1 Ligand Using a Drug-Target Interaction Prediction Model: Generalizing Machine Learning to New Drug Targets.
Kimani SW, Owen J, Green SR, Li F, Li Y, Dong A, Brown PJ, Ackloo S, Kuter D, Yang C, MacAskill M, MacKinnon SS, Arrowsmith CH, Schapira M, Shahani V, Halabelian L
J Chem Inf Model. 23.06.2023 . doi: 10.1021/acs.jcim.3c00082
PMID: 37350740

RAS and PP2A activities converge on epigenetic gene regulation.
Aakula A, Sharma M, Tabaro F, Nätkin R, Kamila J, Honkanen H, Schapira M, Arrowsmith C, Nykter M, Westermarck J
Life Sci Alliance. 02.03.2023 6(5):. doi: 10.26508/lsa.202301928
PMID: 36858798

2022

ProxyBind: A compendium of binding sites for proximity-induced pharmacology.
Rovers E, Liu L, Schapira M
Comput Struct Biotechnol J. 25.11.2022 20:6163-6171. doi: 10.1016/j.csbj.2022.11.010
PMID: 36420167

ChemBioPort: an online portal to navigate the structure, function and chemical inhibition of the human proteome.
Liu L, Rovers E, Schapira M
Database (Oxford). 27.09.2022 2022:. doi: 10.1093/database/baac088
PMID: 36164975

Combinatorial Anticancer Drug Screen Identifies Off-Target Effects of Epigenetic Chemical Probes.
Barghout SH, Mann MK, Aman A, Yu Y, Alteen MG, Schimmer AD, Schapira M, Arrowsmith CH, Barsyte-Lovejoy D
ACS Chem Biol. 09.09.2022 . doi: 10.1021/acschembio.2c00451
PMID: 36084291

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding.
Ackloo S, Al-Awar R, Amaro RE, Arrowsmith CH, Azevedo H, Batey RA, Bengio Y, Betz UAK, Bologa CG, Chodera JD, Cornell WD, Dunham I, Ecker GF, Edfeldt K, Edwards AM, Gilson MK, Gordijo CR, Hessler G, Hillisch A, Hogner A, Irwin JJ, Jansen JM, Kuhn D, Leach AR, Lee AA, Lessel U, Morgan MR, Moult J, Muegge I, Oprea TI, Perry BG, Riley P, Rousseaux SAL, Saikatendu KS, Santhakumar V, Schapira M, Scholten C, Todd MH, Vedadi M, Volkamer A, Willson TM
Nat Rev Chem. 06.07.2022 6(4):287-295. doi: 10.1038/s41570-022-00363-z
PMID: 35783295

Target 2035 - update on the quest for a probe for every protein.
Müller S, Ackloo S, Al Chawaf A, Al-Lazikani B, Antolin A, Baell JB, Beck H, Beedie S, Betz UAK, Bezerra GA, Brennan PE, Brown D, Brown PJ, Bullock AN, Carter AJ, Chaikuad A, Chaineau M, Ciulli A, Collins I, Dreher J, Drewry D, Edfeldt K, Edwards AM, Egner U, Frye SV, Fuchs SM, Hall MD, Hartung IV, Hillisch A, Hitchcock SH, Homan E, Kannan N, Kiefer JR, Knapp S, Kostic M, Kubicek S, Leach AR, Lindemann S, Marsden BD, Matsui H, Meier JL, Merk D, Michel M, Morgan MR, Mueller-Fahrnow A, Owen DR, Perry BG, Rosenberg SH, Saikatendu KS, Schapira M, Scholten C, Sharma S, Simeonov A, Sundström M, Superti-Furga G, Todd MH, Tredup C, Vedadi M, von Delft F, Willson TM, Winter GE, Workman P, Arrowsmith CH
RSC Med Chem. 27.01.2022 13(1):13-21. doi: 10.1039/d1md00228g
PMID: 35211674

2021

Huntingtin structure is orchestrated by HAP40 and shows a polyglutamine expansion-specific interaction with exon 1.
Harding RJ, Deme JC, Hevler JF, Tamara S, Lemak A, Cantle JP, Szewczyk MM, Begeja N, Goss S, Zuo X, Loppnau P, Seitova A, Hutchinson A, Fan L, Truant R, Schapira M, Carroll JB, Heck AJR, Lea SM, Arrowsmith CH
Commun Biol. 08.12.2021 4(1):1374. doi: 10.1038/s42003-021-02895-4
PMID: 34880419

A chemical probe targeting the PWWP domain alters NSD2 nucleolar localization.
Dilworth D, Hanley RP, Ferreira de Freitas R, Allali-Hassani A, Zhou M, Mehta N, Marunde MR, Ackloo S, Carvalho Machado RA, Khalili Yazdi A, Owens DDG, Vu V, Nie DY, Alqazzaz M, Marcon E, Li F, Chau I, Bolotokova A, Qin S, Lei M, Liu Y, Szewczyk MM, Dong A, Kazemzadeh S, Abramyan T, Popova IK, Hall NW, Meiners MJ, Cheek MA, Gibson E, Kireev D, Greenblatt JF, Keogh MC, Min J, Brown PJ, Vedadi M, Arrowsmith CH, Barsyte-Lovejoy D, James LI, Schapira M
Nat Chem Biol. 15.11.2021 . doi: 10.1038/s41589-021-00898-0
PMID: 34782742

Structure-Activity Relationship of USP5 Inhibitors.
Mann MK, Zepeda-Velázquez CA, González-Álvarez H, Dong A, Kiyota T, Aman AM, Loppnau P, Li Y, Wilson B, Arrowsmith CH, Al-Awar R, Harding RJ, Schapira M
J Med Chem. 14.10.2021 . doi: 10.1021/acs.jmedchem.1c00889
PMID: 34648286

Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Newman JA, Douangamath A, Yadzani S, Yosaatmadja Y, Aimon A, Brandão-Neto J, Dunnett L, Gorrie-Stone T, Skyner R, Fearon D, Schapira M, von Delft F, Gileadi O
Nat Commun. 11.08.2021 12(1):4848. doi: 10.1038/s41467-021-25166-6
PMID: 34381037

Probing the SAM Binding Site of SARS-CoV-2 Nsp14 In Vitro Using SAM Competitive Inhibitors Guides Developing Selective Bisubstrate Inhibitors.
Devkota K, Schapira M, Perveen S, Khalili Yazdi A, Li F, Chau I, Ghiabi P, Hajian T, Loppnau P, Bolotokova A, Satchell KJF, Wang K, Li D, Liu J, Smil D, Luo M, Jin J, Fish PV, Brown PJ, Vedadi M
SLAS Discov. 01.07.2021 24725552211026261. doi: 10.1177/24725552211026261
PMID: 34192965

Genetic Variability of the SARS-CoV-2 Pocketome.
Yazdani S, De Maio N, Ding Y, Shahani V, Goldman N, Schapira M
J Proteome Res. 28.06.2021 . doi: 10.1021/acs.jproteome.1c00206
PMID: 34180678

The Promise and Peril of Chemical Probe Negative Controls.
Lee J, Schapira M
ACS Chem Biol. 21.03.2021 . doi: 10.1021/acschembio.1c00036
PMID: 33745272

Protein arginine methylation: from enigmatic functions to therapeutic targeting.
Wu Q, Schapira M, Arrowsmith CH, Barsyte-Lovejoy D
Nat Rev Drug Discov. 19.03.2021 . doi: 10.1038/s41573-021-00159-8
PMID: 33742187

Probing the SAM Binding Site of SARS-CoV-2 nsp14 in vitro Using SAM Competitive Inhibitors Guides Developing Selective bi-substrate Inhibitors.
Devkota K, Schapira M, Perveen S, Yazdi AK, Li F, Chau I, Ghiabi P, Hajian T, Loppnau P, Bolotokova A, Satchell KJF, Wang K, Li D, Liu J, Smil D, Luo M, Jin J, Fish PV, Brown PJ, Vedadi M
bioRxiv. 19.02.2021 . doi: 10.1101/2021.02.19.424337
PMID: 33619486

A First-in-Class, Highly Selective and Cell-Active Allosteric Inhibitor of Protein Arginine Methyltransferase 6.
Shen Y, Li F, Szewczyk MM, Halabelian L, Chau I, Eram MS, Dela Seña C, Park KS, Meng F, Chen H, Zeng H, McLeod D, Zepeda-Velázquez CA, Campbell RM, Mader MM, Watson BM, Schapira M, Arrowsmith CH, Al-Awar R, Barsyte-Lovejoy D, Kaniskan HÜ, Brown PJ, Vedadi M, Jin J
J Med Chem. 16.02.2021 . doi: 10.1021/acs.jmedchem.0c02160
PMID: 33591753

Discovery of Small-Molecule Antagonists of the PWWP Domain of NSD2.
Ferreira de Freitas R, Liu Y, Szewczyk MM, Mehta N, Li F, McLeod D, Zepeda-Velázquez C, Dilworth D, Hanley RP, Gibson E, Brown PJ, Al-Awar R, James LI, Arrowsmith CH, Barsyte-Lovejoy D, Min J, Vedadi M, Schapira M, Allali-Hassani A
J Med Chem. 01.02.2021 . doi: 10.1021/acs.jmedchem.0c01768
PMID: 33522809

2020

A novel allosteric modulator of the cannabinoid CB1 receptor ameliorates hyperdopaminergia endophenotypes in rodent models.
Mielnik CA, Sugamori KS, Finlay DB, Thorpe HHA, Schapira M, Sivananthan N, Li CK, Lam VM, Harrington S, Abdelrahman MH, Trembleau LA, McIntyre Burnham W, Khokhar JY, Salahpour A, Ramsey AJ, Glass M, Greig IR, Ross RA
Neuropsychopharmacology. 08.10.2020 . doi: 10.1038/s41386-020-00876-5
PMID: 33036015

Ten simple rules for open human health research.
Bafeta A, Bobe J, Clucas J, Gonsalves PP, Gruson-Daniel C, Hudson KL, Klein A, Krishnakumar A, McCollister-Slipp A, Lindner AB, Misevic D, Naslund JA, Nebeker C, Nikolaidis A, Pasquetto I, Sanchez G, Schapira M, Scheininger T, Schoeller F, Sólon Heinsfeld A, Taddei F
PLoS Comput. Biol.. 04.09.2020 16(9):e1007846. doi: 10.1371/journal.pcbi.1007846
PMID: 32881878

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-7.
Gütschow M, Eynde JJV, Jampilek J, Kang C, Mangoni AA, Fossa P, Karaman R, Trabocchi A, Scott PJH, Reynisson J, Rapposelli S, Galdiero S, Winum JY, Brullo C, Prokai-Tatrai K, Sharma AK, Schapira M, Azuma YT, Cerchia L, Spetea M, Torri G, Collina S, Geronikaki A, García-Sosa AT, Vasconcelos MH, Sousa ME, Kosalec I, Tuccinardi T, Duarte IF, Salvador JAR, Bertinaria M, Pellecchia M, Amato J, Rastelli G, Gomes PAC, Guedes RC, Sabatier JM, Estévez-Braun A, Pagano B, Mangani S, Ragno R, Kokotos G, Brindisi M, González FV, Borges F, Miloso M, Rautio J, Muñoz-Torrero D
Molecules. 28.06.2020 25(13):. doi: 10.3390/molecules25132968
PMID: 32605268

Structure-based view of the druggable genome.
Wang J, Yazdani S, Han A, Schapira M
Drug Discov. Today. 19.02.2020 . doi: 10.1016/j.drudis.2020.02.006
PMID: 32084498

2019

Discovery of a chemical probe for PRDM9.
Allali-Hassani A, Szewczyk MM, Ivanochko D, Organ SL, Bok J, Ho JSY, Gay FPH, Li F, Blazer L, Eram MS, Halabelian L, Dilworth D, Luciani GM, Lima-Fernandes E, Wu Q, Loppnau P, Palmer N, Talib SZA, Brown PJ, Schapira M, Kaldis P, O'Hagan RC, Guccione E, Barsyte-Lovejoy D, Arrowsmith CH, Sanders JM, Kattar SD, Bennett DJ, Nicholson B, Vedadi M
Nat Commun. 17.12.2019 10(1):5759. doi: 10.1038/s41467-019-13652-x
PMID: 31848333

Methyltransferase Inhibitors: Competing with, or Exploiting the Bound Cofactor.
Ferreira de Freitas R, Ivanochko D, Schapira M
Molecules. 08.12.2019 24(24):. doi: 10.3390/molecules24244492
PMID: 31817960

Targeted protein degradation: expanding the toolbox
Schapira M, Calabrese MF, Bullock AN, Crews CM
Nature Reviews Drug Discovery. 30.10.2019 18:949-963. doi: 10.1038/s41573-019-0047-y
PMID: 31666732

Targeted protein degradation: expanding the toolbox.
Schapira M, Calabrese MF, Bullock AN, Crews CM
Nat Rev Drug Discov. 30.10.2019 . doi: 10.1038/s41573-019-0047-y
PMID: 31666732

Discovery of small molecule antagonists of the USP5 zinc finger ubiquitin-binding domain.
Mann MK, Franzoni I, de Freitas RF, Tempel W, Houliston S, Smith L, Vedadi M, Arrowsmith CH, Harding RJ, Schapira M
J. Med. Chem.. 30.10.2019 . doi: 10.1021/acs.jmedchem.9b00988
PMID: 31663737

Targeting non-bromodomain chromatin readers.
Arrowsmith CH, Schapira M
Nat. Struct. Mol. Biol.. 05.10.2019 26(10):863-869. doi: 10.1038/s41594-019-0290-2
PMID: 31582844

Open laboratory notebooks: good for science, good for society, good for scientists.
Schapira M, Harding RJ
F1000Res. 27.08.2019 8:87. doi: 10.12688/f1000research.17710.1
PMID: 31448096

Selective, small molecule co-factor binding site inhibition of a Su(var)3-9, Enhancer of Zeste, Trithorax (SET) domain containing lysine methyltransferase.
Taylor AP, Szewczyk MM, Kennedy S, Trush VV, Wu H, Zeng H, Dong A, de Freitas RF, Tatlock JH, Kumpf RA, Wythes M, Casimiro-Garcia A, Denny RA, Parikh MD, Li F, Barsyte-Lovejoy D, Schapira M, Vedadi M, Brown P, Arrowsmith CH, Owen DR
J. Med. Chem.. 15.08.2019 . doi: 10.1021/acs.jmedchem.9b00112
PMID: 31415173

Identification and characterization of the first fragment hits for SETDB1 Tudor domain.
Mader P, Mendoza-Sanchez R, Iqbal A, Dong A, Dobrovetsky E, Corless VB, Liew SK, Houliston SR, De Freitas RF, Smil D, Sena CCD, Kennedy S, Diaz DB, Wu H, Dombrovski L, Allali-Hassani A, Min J, Schapira M, Vedadi M, Brown PJ, Santhakumar V, Yudin AK, Arrowsmith CH
Bioorg. Med. Chem.. 12.07.2019 . doi: 10.1016/j.bmc.2019.07.020
PMID: 31327677

A chemical biology toolbox to study protein methyltransferases and epigenetic signaling.
Scheer S, Ackloo S, Medina TS, Schapira M, Li F, Ward JA, Lewis AM, Northrop JP, Richardson PL, Kaniskan HÜ, Shen Y, Liu J, Smil D, McLeod D, Zepeda-Velazquez CA, Luo M, Jin J, Barsyte-Lovejoy D, Huber KVM, De Carvalho DD, Vedadi M, Zaph C, Brown PJ, Arrowsmith CH
Nat Commun. 03.01.2019 10(1):19. doi: 10.1038/s41467-018-07905-4
PMID: 30604761

UbiHub: a data hub for the explorers of ubiquitination pathways.
Liu L, Damerell DR, Koukouflis L, Tong Y, Marsden BD, Schapira M
Bioinformatics. 02.01.2019 . doi: 10.1093/bioinformatics/bty1067
PMID: 30601939

2018

Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
Ferreira de Freitas R, Harding RJ, Franzoni I, Ravichandran M, Mann MK, Ouyang H, Lautens M, Santhakumar V, Arrowsmith CH, Schapira M
J. Med. Chem.. 09.05.2018 . doi: 10.1021/acs.jmedchem.8b00258
PMID: 29741882

TP-064, a potent and selective small molecule inhibitor of PRMT4 for multiple myeloma.
Nakayama K, Szewczyk MM, Dela Sena C, Wu H, Dong A, Zeng H, Li F, de Freitas RF, Eram MS, Schapira M, Baba Y, Kunitomo M, Cary DR, Tawada M, Ohashi A, Imaeda Y, Saikatendu KS, Grimshaw CE, Vedadi M, Arrowsmith CH, Barsyte-Lovejoy D, Kiba A, Tomita D, Brown PJ
Oncotarget. 06.04.2018 9(26):18480-18493. doi: 10.18632/oncotarget.24883
PMID: 29719619

2017

A systematic analysis of atomic protein-ligand interactions in the PDB.
Ferreira de Freitas R, Schapira M
Medchemcomm. 01.10.2017 8(10):1970-1981. doi: 10.1039/c7md00381a
PMID: 29308120

Discovery of Potent and Selective Allosteric Inhibitors of Protein Arginine Methyltransferase 3 (PRMT3).
Kaniskan HÜ, Eram MS, Zhao K, Szewczyk MM, Yang X, Schmidt K, Luo X, Xiao S, Dai M, He F, Zang I, Lin Y, Li F, Dobrovetsky E, Smil D, Min SJ, Lin-Jones J, Schapira M, Atadja P, Li E, Barsyte-Lovejoy D, Arrowsmith CH, Brown PJ, Liu F, Yu Z, Vedadi M, Jin J
J. Med. Chem.. 15.12.2017 . doi: 10.1021/acs.jmedchem.7b01674
PMID: 29244490

WD40 repeat domain proteins: a novel target class?
Schapira M, Tyers M, Torrent M, Arrowsmith CH
Nat Rev Drug Discov. 13.10.2017 . doi: 10.1038/nrd.2017.179
PMID: 29026209

Small molecule antagonists of the interaction between the histone deacetylase 6 zinc-finger domain and ubiquitin.
Harding RJ, Ferreira de Freitas R, Collins PM, Franzoni I, Ravichandran M, Ouyang H, Juarez-Ornelas KA, Lautens M, Schapira M, von Delft F, Santhakumar V, Arrowsmith CH
J. Med. Chem.. 11.10.2017 . doi: 10.1021/acs.jmedchem.7b00933
PMID: 29019676

Disease Association and Druggability of WD40 Repeat Proteins.
Song R, Wang ZD, Schapira M
J. Proteome Res.. 28.09.2017 . doi: 10.1021/acs.jproteome.7b00451
PMID: 28956604

2016

Multivalent Histone and DNA Engagement by a PHD/BRD/PWWP Triple Reader Cassette Recruits ZMYND8 to K14ac-Rich Chromatin.
Savitsky P, Krojer T, Fujisawa T, Lambert JP, Picaud S, Wang CY, Shanle EK, Krajewski K, Friedrichsen H, Kanapin A, Goding C, Schapira M, Samsonova A, Strahl BD, Gingras AC, Filippakopoulos P
Cell Rep. 06.12.2016 17(10):2724-2737. doi: 10.1016/j.celrep.2016.11.014
PMID: 27926874

Discovery of a Potent, Selective and Cell-active Dual Inhibitor of Protein Arginine Methyltransferase 4 and Protein Arginine Methyltransferase 6.
Shen Y, Szewczyk MM, Eram MS, Smil D, Kaniskan HÜ, de Freitas RF, Senisterra G, Li F, Schapira M, Brown PJ, Arrowsmith CH, Barsyte-Lovejoy D, Liu J, Vedadi M, Jin J
J. Med. Chem.. 01.09.2016 . doi: 10.1021/acs.jmedchem.6b01033
PMID: 27584694

Chemical Inhibition of Protein Methyltransferases.
Schapira M
Cell Chem Biol. 24.08.2016 . doi: 10.1016/j.chembiol.2016.07.014
PMID: 27569753

New small molecule inhibitors of histone methyl transferase DOT1L with a nitrile as a non-traditional replacement for heavy halogen atoms.
Spurr SS, Bayle ED, Yu W, Li F, Tempel W, Vedadi M, Schapira M, Fish PV
Bioorg. Med. Chem. Lett.. 21.07.2016 . doi: 10.1016/j.bmcl.2016.07.041
PMID: 27485386

Discovery of a Potent and Selective Coactivator Associated Arginine Methyltransferase 1 (CARM1) Inhibitor by Virtual Screening.
Ferreira de Freitas R, Eram MS, Smil D, Szewczyk MM, Kennedy S, Brown PJ, Santhakumar V, Barsyte-Lovejoy D, Arrowsmith CH, Vedadi M, Schapira M
J. Med. Chem.. 08.07.2016 . doi: 10.1021/acs.jmedchem.6b00668
PMID: 27390919

Identification of small molecule inhibitors that block the Toxoplasma gondii rhoptry kinase ROP18.
Simpson C, Jones NG, Hull-Ryde EA, Kireev D, Stashko M, Tang K, Janetka J, Wildman SA, Zuercher WJ, Schapira M, Hui R, Janzen W, Sibley LD
ACS Infect Dis. 11.03.2016 2(3):194-206. doi: 10.1021/acsinfecdis.5b00102
PMID: 27379343

Methyltransferase inhibitors for modulation of the epigenome and beyond.
Schapira M, Arrowsmith CH
Curr Opin Chem Biol. 16.06.2016 33:81-87. doi: 10.1016/j.cbpa.2016.05.030
PMID: 27318562

An Integrative Proteomic Approach Identifies Novel Cellular SMYD2 Substrates.
Ahmed H, Duan S, Arrowsmith CH, Barsyte-Lovejoy D, Schapira M
J. Proteome Res.. 10.05.2016 . doi: 10.1021/acs.jproteome.6b00220
PMID: 27163177

PR Domain-Containing Protein 7 (PRDM7) is a Histone 3 Lysine 4 Trimethyltransferase.
Blazer LL, Lima-Fernandes E, Gibson E, Eram MS, Loppnau P, Arrowsmith CH, Schapira M, Vedadi M
J. Biol. Chem.. 29.04.2016 . doi: 10.1074/jbc.M116.721472
PMID: 27129774

Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).
Getlik M, Smil D, Zepeda-Velázquez C, Bolshan Y, Poda G, Wu H, Dong A, Kuznetsova E, Marcellus R, Senisterra G, Dombrovski L, Hajian T, Kiyota T, Schapira M, Arrowsmith CH, Brown PJ, Vedadi M, Al-Awar R
J. Med. Chem.. 09.03.2016 . doi: 10.1021/acs.jmedchem.5b01630
PMID: 26958703

Discovery of a Potent Class I Protein Arginine Methyltransferase Fragment Inhibitor.
Ferreira de Freitas R, Eram MS, Szewczyk MM, Steuber H, Smil D, Wu H, Li F, Senisterra G, Dong A, Brown PJ, Hitchcock M, Moosmayer D, Stegmann CM, Egner U, Arrowsmith C, Barsyte-Lovejoy D, Vedadi M, Schapira M
J. Med. Chem.. 29.01.2016 . doi: 10.1021/acs.jmedchem.5b01772
PMID: 26824386

2010

Finding Inspiration in the Protein Data Bank to Chemically Antagonize Readers of the Histone Code.
Campagna-Slater V, Schapira M
Mol Inform. 12.04.2010 29(4):322-31. doi: 10.1002/minf.201000018
PMID: 27463059

Newly discovered and characterized antivirulence compounds inhibit bacterial mono-ADP-ribosyltransferase toxins.
Turgeon Z, Jørgensen R, Visschedyk D, Edwards PR, Legree S, McGregor C, Fieldhouse RJ, Mangroo D, Schapira M, Merrill AR
Antimicrob. Agents Chemother.. 06.12.2010 55(3):983-91. doi: 10.1128/AAC.01164-10
PMID: 21135177

Structural genomics of histone tail recognition.
Wang M, Mok MW, Harper H, Lee WH, Min J, Knapp S, Oppermann U, Marsden B, Schapira M
Bioinformatics. 15.10.2010 26(20):2629-30. doi: 10.1093/bioinformatics/btq491
PMID: 20739309

Tamoxifen enhances the Hsp90 molecular chaperone ATPase activity.
Zhao R, Leung E, Grüner S, Schapira M, Houry WA
PLoS ONE. 01.04.2010 5(4):e9934. doi: 10.1371/journal.pone.0009934
PMID: 20376192

Pharmacophore screening of the protein data bank for specific binding site chemistry.
Campagna-Slater V, Arrowsmith AG, Zhao Y, Schapira M
J Chem Inf Model. 22.03.2010 50(3):358-67. doi: 10.1021/ci900427b
PMID: 20112952

Structural biology of human H3K9 methyltransferases.
Wu H, Min J, Lunin VV, Antoshenko T, Dombrovski L, Zeng H, Allali-Hassani A, Campagna-Slater V, Vedadi M, Arrowsmith CH, Plotnikov AN, Schapira M
PLoS ONE. 11.01.2010 5(1):e8570. doi: 10.1371/journal.pone.0008570
PMID: 20084102

2014

Structural biology and chemistry of protein arginine methyltransferases.
Schapira M, Ferreira de Freitas R
Medchemcomm. 19.12.2014 5(12):1779-1788. doi: 10.1039/c4md00269e
PMID: 26693001

BAZ2A (TIP5) is involved in epigenetic alterations in prostate cancer and its overexpression predicts disease recurrence.
Gu L, Frommel SC, Oakes CC, Simon R, Grupp K, Gerig CY, Bär D, Robinson MD, Baer C, Weiss M, Gu Z, Schapira M, Kuner R, Sültmann H, Provenzano M, Yaspo ML, Brors B, Korbel J, Schlomm T, Sauter G, Eils R, Plass C, Santoro R
Nat. Genet.. 08.12.2014 . doi: 10.1038/ng.3165
PMID: 25485837

A global assessment of cancer genomic alterations in epigenetic mechanisms.
Shah MA, Denton EL, Arrowsmith CH, Lupien M, Schapira M
Epigenetics Chromatin. 04.12.2014 7(1):29. doi: 10.1186/1756-8935-7-29
PMID: 25484917

(R)-PFI-2 is a potent and selective inhibitor of SETD7 methyltransferase activity in cells.
Barsyte-Lovejoy D, Li F, Oudhoff MJ, Tatlock JH, Dong A, Zeng H, Wu H, Freeman SA, Schapira M, Senisterra GA, Kuznetsova E, Marcellus R, Allali-Hassani A, Kennedy S, Lambert JP, Couzens AL, Aman A, Gingras AC, Al-Awar R, Fish PV, Gerstenberger BS, Roberts L, Benn CL, Grimley RL, Braam MJ, Rossi FM, Sudol M, Brown PJ, Bunnage ME, Owen DR, Zaph C, Vedadi M, Arrowsmith CH
Proc. Natl. Acad. Sci. U.S.A.. 18.08.2014 . doi: 10.1073/pnas.1407358111
PMID: 25136132

Trimethylation of Histone H3 Lysine 36 by Human Methyltransferase PRDM9.
Eram MS, Bustos SP, Lima-Fernandes E, Siarheyeva A, Senisterra G, Hajian T, Chau I, Duan S, Wu H, Dombrovski L, Schapira M, Arrowsmith CH, Vedadi M
J. Biol. Chem.. 14.03.2014 . doi: 10.1074/jbc.M113.523183
PMID: 24634223

A Basic Post-SET Extension of NSDs Is Essential for Nucleosome Binding In Vitro.
Allali-Hassani A, Kuznetsova E, Hajian T, Wu H, Dombrovski L, Li Y, Gräslund S, Arrowsmith CH, Schapira M, Vedadi M
J Biomol Screen. 04.03.2014 . doi: 10.1177/1087057114525854
PMID: 24595546

2015

A Potent, Selective and Cell-active Inhibitor of Human Type I Protein Arginine Methyltransferases.
Eram MS, Shen Y, Szewczyk M, Wu H, Senisterra G, Li F, Butler KV, Kaniskan HÜ, Speed BA, Dela Seña C, Dong A, Zeng H, Schapira M, Brown PJ, Arrowsmith CH, Barsyte-Lovejoy D, Liu J, Vedadi M, Jin J
ACS Chem. Biol.. 24.11.2015 . doi: 10.1021/acschembio.5b00839
PMID: 26598975

Structural Chemistry of Human RNA Methyltransferases.
Schapira M
ACS Chem. Biol.. 13.11.2015 . doi: 10.1021/acschembio.5b00781
PMID: 26566070

Corrigendum: The promise and peril of chemical probes.
Arrowsmith, CH; Audia, JE; Austin, C; Baell, J; Bennett, J; Blagg, J; Bountra, C; Brennan, PE; Brown, PJ; Bunnage, ME; Buser-Doepner, C; Campbell, RM; Carter, AJ; Cohen, P; Copeland, RA; Cravatt, B; Dahlin, JL; Dhanak, D; Edwards, AM; Frederiksen, M; Frye, SV; Gray, N; Grimshaw, CE; Hepworth, D; Howe, T; Huber, KVM; Jin, J; Knapp, S; Kotz, JD; Kruger, RG; Lowe, D; Mader, MM; Marsden, B; Mueller-Fahrnow, A; Müller, S; O'Hagan, RC; Overington, JP; Owen, DR; Rosenberg, SH; Ross, R; Roth, B; Schapira, M; Schreiber, SL; Shoichet, B; Sundström, M; Superti-Furga, G; Taunton, J; Toledo-Sherman, L; Walpole, C; Walters, MA; Willson, TM; Workman, P; Young, RN; Zuercher, WJ;
Nature Chemical Biology. 01.11.2015 11:887-. doi: 10.1038/nchembio1115-887c
PMID: 26485080

STRUCTURAL BIOLOGY. Chromatin complex, crystal clear.
Schapira M
Science. 16.10.2015 350(6258):278-9. doi: 10.1126/science.aad5203
PMID: 26472895

Erratum: Pharmacological targeting of the Wdr5-MLL interaction in C/EBPα N-terminal leukemia.
Grebien, F; Vedadi, M; Getlik, M; Giambruno, R; Grover, A; Avellino, R; Skucha, A; Vittori, S; Kuznetsova, E; Smil, D; Barsyte-Lovejoy, D; Li, F; Poda, G; Schapira, M; Wu, H; Dong, A; Senisterra, G; Stukalov, A; Huber, KVM; Schönegger, A; Marcellus, R; Bilban, M; Bock, C; Brown, PJ; Zuber, J; Bennett, KL; Al-Awar, R; Delwel, R; Nerlov, C; Arrowsmith, CH; Superti-Furga, G;
Nature Chemical Biology. 01.10.2015 11:815-. doi: 10.1038/nchembio1015-815b
PMID: 26379026

Structural basis for the discriminative recognition of N6-methyladenosine RNA by the human YT521-B homology domain family of proteins.
Xu C, Liu K, Ahmed H, Loppnau P, Schapira M, Min J
J. Biol. Chem.. 28.08.2015 . doi: 10.1074/jbc.M115.680389
PMID: 26318451

Probing the epigenome.
Huston A, Arrowsmith CH, Knapp S, Schapira M
Nat. Chem. Biol.. 21.07.2015 11(8):542-5. doi: 10.1038/nchembio.1871
PMID: 26196765

The promise and peril of chemical probes.
Arrowsmith CH, Audia JE, Austin C, Baell J, Bennett J, Blagg J, Bountra C, Brennan PE, Brown PJ, Bunnage ME, Buser-Doepner C, Campbell RM, Carter AJ, Cohen P, Copeland RA, Cravatt B, Dahlin JL, Dhanak D, Edwards AM, Frye SV, Gray N, Grimshaw CE, Hepworth D, Howe T, Huber KV, Jin J, Knapp S, Kotz JD, Kruger RG, Lowe D, Mader MM, Marsden B, Mueller-Fahrnow A, Müller S, O'Hagan RC, Overington JP, Owen DR, Rosenberg SH, Roth B, Ross R, Schapira M, Schreiber SL, Shoichet B, Sundström M, Superti-Furga G, Taunton J, Toledo-Sherman L, Walpole C, Walters MA, Willson TM, Workman P, Young RN, Zuercher WJ
Nat. Chem. Biol.. 21.07.2015 11(8):536-41. doi: 10.1038/nchembio.1867
PMID: 26196764

Pharmacological targeting of the Wdr5-MLL interaction in C/EBPα N-terminal leukemia.
Grebien F, Vedadi M, Getlik M, Giambruno R, Grover A, Avellino R, Skucha A, Vittori S, Kuznetsova E, Smil D, Barsyte-Lovejoy D, Li F, Poda G, Schapira M, Wu H, Dong A, Senisterra G, Stukalov A, Huber KV, Schönegger A, Marcellus R, Bilban M, Bock C, Brown PJ, Zuber J, Bennett KL, Al-Awar R, Delwel R, Nerlov C, Arrowsmith CH, Superti-Furga G
Nat. Chem. Biol.. 13.07.2015 . doi: 10.1038/nchembio.1859
PMID: 26167872

Kinetic characterization of human histone H3 lysine 36 methyltransferases, ASH1L and SETD2.
Eram MS, Kuznetsova E, Li F, Lima-Fernandes E, Kennedy S, Chau I, Arrowsmith CH, Schapira M, Vedadi M
Biochim. Biophys. Acta. 19.05.2015 . doi: 10.1016/j.bbagen.2015.05.013
PMID: 26002201

Structural diversity of the epigenetics pocketome.
Cabaye A, Nguyen KT, Liu L, Pande V, Schapira M
Proteins. 13.05.2015 . doi: 10.1002/prot.24830
PMID: 25974248

Discovery of a Dual PRMT5-PRMT7 Inhibitor.
Smil D, Eram MS, Li F, Kennedy S, Szewczyk MM, Brown PJ, Barsyte-Lovejoy D, Arrowsmith CH, Vedadi M, Schapira M
ACS Med Chem Lett. 09.04.2015 6(4):408-12. doi: 10.1021/ml500467h
PMID: 25893041

A Potent, Selective and Cell-Active Allosteric Inhibitor of Protein Arginine Methyltransferase 3 (PRMT3).
Kaniskan HÜ, Szewczyk MM, Yu Z, Eram MS, Yang X, Schmidt K, Luo X, Dai M, He F, Zang I, Lin Y, Kennedy S, Li F, Dobrovetsky E, Dong A, Smil D, Min SJ, Landon M, Lin-Jones J, Huang XP, Roth BL, Schapira M, Atadja P, Barsyte-Lovejoy D, Arrowsmith CH, Brown PJ, Zhao K, Jin J, Vedadi M
Angew. Chem. Int. Ed. Engl.. 27.02.2015 . doi: 10.1002/anie.201412154
PMID: 25728001

The promise and peril of chemical probes (vol 11, pg 536, 2015)
Arrowsmith, CH; Audia, JE; Austin, C; Baell, J; Bennett, J; Blagg, J; Bountra, C; Brennan, PE; Brown, PJ; Bunnage, ME; Buser-Doepner, C; Campbell, RM; Carter, AJ; Cohen, P; Copeland, RA; Cravatt, B; Dahlin, JL; Dhanak, D; Edwards, AM; Frederiksen, M; Frye, SV; Gray, N; Grimshaw, CE; Hepworth, D; Howe, T; Huber, KVM; Jin, J; Knapp, S; Kotz, JD; Kruger, RG; Lowe, D; Mader, MM; Marsden, B; Mueller-Fahrnow, A; Mueller, S; O'Hagan, RC; Overington, JP; Owen, DR; Rosenberg, SH; Ross, R; Roth, B; Schapira, M; Schreiber, SL; Shoichet, B; Sundstroem, M; Superti-Furga, G; Taunton, J; Toledo-Sherman, L; Walpole, C; Walters, MA; Willson, TM; Workman, P; Young, RN; Zuercher, WJ;
Nature Chemical Biology. 01.11.2015 11:887-887. doi: 10.1038/nchembio.1931
PMID:

Identification of small molecule inhibitors that block the Toxoplasma gondii rhoptry kinase ROP18
Simpson C, Jones N, Hull-Ryde E, Kireev D, Stashko M, Tang K, Janetka J, Wildman S, Zuercher W, Schapira M, Hui R, Janzen W, Sibley LD.
ACS Infect. Dis.. 28.12.2015 2(3):194-206. doi: 10.1021/acsinfecdis.5b00102
PMID:

2013

Synthesis, Optimization, and Evaluation of Novel Small Molecules as Antagonists of WDR5-MLL Interaction.
Bolshan Y, Getlik M, Kuznetsova E, Wasney GA, Hajian T, Poda G, Nguyen KT, Wu H, Dombrovski L, Dong A, Senisterra G, Schapira M, Arrowsmith CH, Brown PJ, Al-Awar R, Vedadi M, Smil D
ACS Med Chem Lett. 14.03.2013 4(3):353-7. doi: 10.1021/ml300467n
PMID: 24900672

Crystal structures of the human histone H4K20 methyltransferases SUV420H1 and SUV420H2.
Wu H, Siarheyeva A, Zeng H, Lam R, Dong A, Wu XH, Li Y, Schapira M, Vedadi M, Min J
FEBS Lett.. 29.11.2013 587(23):3859-68. doi: 10.1016/j.febslet.2013.10.020
PMID: 24396869

Structure of the Catalytic Domain of EZH2 Reveals Conformational Plasticity in Cofactor and Substrate Binding Sites and Explains Oncogenic Mutations.
Wu H, Zeng H, Dong A, Li F, He H, Senisterra G, Seitova A, Duan S, Brown PJ, Vedadi M, Arrowsmith CH, Schapira M
PLoS ONE. 19.12.2013 8(12):e83737. doi: 10.1371/journal.pone.0083737
PMID: 24367611

ChromoHub V2: Cancer Genomics.
Shah MA, Denton EL, Liu L, Schapira M
Bioinformatics. 06.12.2013 . doi: 10.1093/bioinformatics/btt710
PMID: 24319001

Crystal structures of Klebsiella pneumoniae pantothenate kinase in complex with N-substituted pantothenamides.
Li B, Tempel W, Smil D, Bolshan Y, Schapira M, Park HW
Proteins. 30.03.2013 . doi: 10.1002/prot.24290
PMID: 23553820

Exploiting an Allosteric Binding Site of PRMT3 Yields Potent and Selective Inhibitors.
Liu F, Li F, Ma A, Dobrovetsky E, Dong A, Gao C, Korboukh I, Liu J, Smil D, Brown PJ, Frye SV, Arrowsmith CH, Schapira M, Vedadi M, Jin J
J. Med. Chem.. 14.03.2013 56(5):2110-24. doi: 10.1021/jm3018332
PMID: 23445220

Bromo-deaza-SAH: A potent and selective DOT1L inhibitor.
Yu W, Smil D, Li F, Tempel W, Fedorov O, Nguyen KT, Bolshan Y, Al-Awar R, Knapp S, Arrowsmith CH, Vedadi M, Brown PJ, Schapira M
Bioorg. Med. Chem.. 01.04.2013 21(7):1787-94. doi: 10.1016/j.bmc.2013.01.049
PMID: 23433670

Strategy to Target the Substrate Binding site of SET Domain Protein Methyltransferases.
Nguyen KT, Li F, Poda G, Smil D, Vedadi M, Schapira M
J Chem Inf Model. 01.03.2013 . doi: 10.1021/ci300596x
PMID: 23410263

Small-molecule inhibition of MLL activity by disruption of its interaction with WDR5.
Senisterra G, Wu H, Allali-Hassani A, Wasney GA, Barsyte-Lovejoy D, Dombrovski L, Dong A, Nguyen KT, Smil D, Bolshan Y, Hajian T, He H, Seitova A, Chau I, Li F, Poda G, Couture JF, Brown PJ, Al-Awar R, Schapira M, Arrowsmith CH, Vedadi M
Biochem. J.. 01.01.2013 449(1):151-9. doi: 10.1042/BJ20121280
PMID: 22989411

2012

Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Yu W, Chory EJ, Wernimont AK, Tempel W, Scopton A, Federation A, Marineau JJ, Qi J, Barsyte-Lovejoy D, Yi J, Marcellus R, Iacob RE, Engen JR, Griffin C, Aman A, Wienholds E, Li F, Pineda J, Estiu G, Shatseva T, Hajian T, Al-Awar R, Dick JE, Vedadi M, Brown PJ, Arrowsmith CH, Bradner JE, Schapira M
Nat Commun. 18.12.2012 3:1288. doi: 10.1038/ncomms2304
PMID: 23250418

Sinefungin derivatives as inhibitors and structure probes of protein lysine methyltransferase SETD2.
Zheng W, Ibáñez G, Wu H, Blum G, Zeng H, Dong A, Li F, Hajian T, Allali-Hassani A, Amaya MF, Siarheyeva A, Yu W, Brown PJ, Schapira M, Vedadi M, Min J, Luo M
J. Am. Chem. Soc.. 31.10.2012 134(43):18004-14. doi: 10.1021/ja307060p
PMID: 23043551

An allosteric inhibitor of protein arginine methyltransferase 3.
Siarheyeva A, Senisterra G, Allali-Hassani A, Dong A, Dobrovetsky E, Wasney GA, Chau I, Marcellus R, Hajian T, Liu F, Korboukh I, Smil D, Bolshan Y, Min J, Wu H, Zeng H, Loppnau P, Poda G, Griffin C, Aman A, Brown PJ, Jin J, Al-Awar R, Arrowsmith CH, Schapira M, Vedadi M
Structure. 08.08.2012 20(8):1425-35. doi: 10.1016/j.str.2012.06.001
PMID: 22795084

ChromoHub: a data hub for navigators of chromatin-mediated signalling.
Liu L, Zhen XT, Denton E, Marsden BD, Schapira M
Bioinformatics. 15.08.2012 28(16):2205-6. doi: 10.1093/bioinformatics/bts340
PMID: 22718786

Epigenetic protein families: a new frontier for drug discovery.
Arrowsmith CH, Bountra C, Fish PV, Lee K, Schapira M
Nat Rev Drug Discov. 13.04.2012 11(5):384-400. doi: 10.1038/nrd3674
PMID: 22498752

2011

Druggability of methyl-lysine binding sites.
Santiago C, Nguyen K, Schapira M
J. Comput. Aided Mol. Des.. 07.12.2011 25(12):1171-8. doi: 10.1007/s10822-011-9505-2
PMID: 22146969

Druggability of methyl-lysine binding sites
Santiago C,Nguyen K,Schapira M
J Comput Aided Mol Des.. 12.25.2011 25 (12):1171-8. doi: 10.1007/s10822-011-9505-2
PMID: 22146969

Structural Chemistry of Human SET Domain Protein Methyltransferases.
Schapira M
Curr Chem Genomics. 22.08.2011 5(Suppl 1):85-94. doi: 10.2174/1875397301005010085
PMID: 21966348

The Cryptosporidium parvum kinome.
Artz JD, Wernimont AK, Allali-Hassani A, Zhao Y, Amani M, Lin YH, Senisterra G, Wasney GA, Fedorov O, King O, Roos A, Lunin VV, Qiu W, Finerty P, Hutchinson A, Chau I, von Delft F, MacKenzie F, Lew J, Kozieradzki I, Vedadi M, Schapira M, Zhang C, Shokat K, Heightman T, Hui R
BMC Genomics. 30.09.2011 12:478. doi: 10.1186/1471-2164-12-478
PMID: 21962082

Structural biology of human metal-dependent histone deacetylases.
Schapira M
Handb Exp Pharmacol. 01.09.2011 206:225-40. doi: 10.1007/978-3-642-21631-2_10
PMID: 21879452

Normalizing molecular docking rankings using virtually generated decoys.
Wallach I, Jaitly N, Nguyen K, Schapira M, Lilien R
J Chem Inf Model. 22.08.2011 51(8):1817-30. doi: 10.1021/ci200175h
PMID: 21699246

Structural chemistry of the histone methyltransferases cofactor binding site.
Campagna-Slater V, Mok MW, Nguyen KT, Feher M, Najmanovich R, Schapira M
J Chem Inf Model. 28.03.2011 51(3):612-23. doi: 10.1021/ci100479z
PMID: 21366357

Somatic mutations at EZH2 Y641 act dominantly through a mechanism of selectively altered PRC2 catalytic activity, to increase H3K27 trimethylation.
Yap DB, Chu J, Berg T, Schapira M, Cheng SW, Moradian A, Morin RD, Mungall AJ, Meissner B, Boyle M, Marquez VE, Marra MA, Gascoyne RD, Humphries RK, Arrowsmith CH, Morin GB, Aparicio SA
Blood. 24.02.2011 117(8):2451-9. doi: 10.1182/blood-2010-11-321208
PMID: 21190999

Molecular characterization of a novel geranylgeranyl pyrophosphate synthase from Plasmodium parasites.
Artz JD, Wernimont AK, Dunford JE, Schapira M, Dong A, Zhao Y, Lew J, Russell RG, Ebetino FH, Oppermann U, Hui R
J. Biol. Chem.. 04.02.2011 286(5):3315-22. doi: 10.1074/jbc.M109.027235
PMID: 21084289

Recognition and specificity determinants of the human cbx chromodomains.
Kaustov L, Ouyang H, Amaya M, Lemak A, Nady N, Duan S, Wasney GA, Li Z, Vedadi M, Schapira M, Min J, Arrowsmith CH
J. Biol. Chem.. 07.01.2011 286(1):521-9. doi: 10.1074/jbc.M110.191411
PMID: 21047797

2009

A survey of proteins encoded by non-synonymous single nucleotide polymorphisms reveals a significant fraction with altered stability and activity.
Allali-Hassani A, Wasney GA, Chau I, Hong BS, Senisterra G, Loppnau P, Shi Z, Moult J, Edwards AM, Arrowsmith CH, Park HW, Schapira M, Vedadi M
Biochem. J.. 15.11.2009 424(1):15-26. doi: 10.1042/BJ20090723
PMID: 19702579

Evaluation of virtual screening as a tool for chemical genetic applications.
Campagna-Slater V, Schapira M
J Chem Inf Model. 26.08.2009 49(9):2082-91. doi: 10.1021/ci900219u
PMID: 19702241

Substrate recognition and hydrolysis by a fungal xyloglucan-specific family 12 hydrolase.
Powlowski J, Mahajan S, Schapira M, Master ER
Carbohydr. Res.. 06.07.2009 344(10):1175-9. doi: 10.1016/j.carres.2009.04.020
PMID: 19433323

Methylation-state-specific recognition of histones by the MBT repeat protein L3MBTL2.
Guo Y, Nady N, Qi C, Allali-Hassani A, Zhu H, Pan P, Adams-Cioaba MA, Amaya MF, Dong A, Vedadi M, Schapira M, Read RJ, Arrowsmith CH, Min J
Nucleic Acids Res.. 20.02.2009 37(7):2204-10. doi: 10.1093/nar/gkp086
PMID: 19233876

Novel structural and regulatory features of rhoptry secretory kinases in Toxoplasma gondii.
Qiu W, Wernimont A, Tang K, Taylor S, Lunin V, Schapira M, Fentress S, Hui R, Sibley LD
EMBO J.. 08.04.2009 28(7):969-79. doi: 10.1038/emboj.2009.24
PMID: 19197235

Discovery of indoline-based, natural-product-like compounds as probes of focal adhesion kinase signaling pathways.
Poondra RR, Kumar NN, Bijian K, Prakesch M, Campagna-Slater V, Reayi A, Reddy PT, Choudhry A, Barnes ML, Leek DM, Daroszewska M, Lougheed C, Xu B, Schapira M, Alaoui-Jamali MA, Arya P
J Comb Chem. 09.03.2009 11(2):303-9. doi: 10.1021/cc8001525
PMID: 19146410

2008

Structural insights into the inhibited states of the Mer receptor tyrosine kinase.
Huang X, Finerty P, Walker JR, Butler-Cole C, Vedadi M, Schapira M, Parker SA, Turk BE, Thompson DA, Dhe-Paganon S
J. Struct. Biol.. 05.11.2008 165(2):88-96. doi: 10.1016/j.jsb.2008.10.003
PMID: 19028587

Building skeletally diverse architectures on the Indoline Scaffold: the discovery of a chemical probe of focal adhesion kinase signaling networks.
Prakesch M, Bijian K, Campagna-Slater V, Quevillon S, Joseph R, Wei CQ, Sesmilo E, Reayi A, Poondra RR, Barnes ML, Leek DM, Xu B, Lougheed C, Schapira M, Alaoui-Jamali M, Arya P
Bioorg. Med. Chem.. 01.11.2008 16(21):9596-602. doi: 10.1016/j.bmc.2008.09.025
PMID: 18835181

Human HDAC7 harbors a class IIa histone deacetylase-specific zinc binding motif and cryptic deacetylase activity.
Schuetz A, Min J, Allali-Hassani A, Schapira M, Shuen M, Loppnau P, Mazitschek R, Kwiatkowski NP, Lewis TA, Maglathin RL, McLean TH, Bochkarev A, Plotnikov AN, Vedadi M, Arrowsmith CH
J. Biol. Chem.. 25.04.2008 283(17):11355-63. doi: 10.1074/jbc.M707362200
PMID: 18285338

Structural genomics and drug discovery: all in the family.
Weigelt J, McBroom-Cerajewski LD, Schapira M, Zhao Y, Arrowsmith CH, Arrowmsmith CH
Curr Opin Chem Biol. 07.03.2008 12(1):32-9. doi: 10.1016/j.cbpa.2008.01.045
PMID: 18282486

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