The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods.

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.

Nucleic Acids Res, 2024

doi:10.1093/nar/gkad1004.

MAIP: An Open-Source Tool to Enrich High-Throughput Screening Output and Identify Novel, Druglike Molecules with Antimalarial Activity.

Bosc N, Felix E, Gardner JMF, Mills J, Timmerman M, Asveld D, Rensen K, Mukherjee P, Das R, Chenu E, Besson D, Burrows JN, Duffy J, Laleu B, Guantai EM, Leach AR.

ACS Med Chem Lett, 2023

doi:10.1021/acsmedchemlett.3c00369.

eTRANSAFE: data science to empower translational safety assessment.

Sanz F, Pognan F, Steger-Hartmann T, Díaz C, Asakura S, Amberg A, Bécourt-Lhote N, Blomberg N, Bosc N, Briggs K, Bringezu F, Brulle-Wohlhueter C, Brunak S, Bueters R, Callegaro G, Capella-Gutierrez S, Centeno E, Corvi J, Cronin MTD, Drew P, Duchateau-Nguyen G, Ecker GF, Escher S, Felix E, Ferreiro M, Frericks M, Furlong LI, Geiger R, George C, Grandits M, Ivanov-Draganov D, Kilgour-Christie J, Kiziloren T, Kors JA, Koyama N, Kreuchwig A, Leach AR, Mayer MA, Monecke P, Muster W, Nakazawa CM, Nicholson G, Parry R, Pastor M, Piñero J, Oberhauser N, Ramírez-Anguita JM, Rodrigo A, Smajic A, Schaefer M, Schieferdecker S, Soininen I, Terricabras E, Trairatphisan P, Turner SC, Valencia A, van de Water B, van der Lei JL, van Mulligen EM, Vock E, Wilkinson D.

Nat Rev Drug Discov, 2023

doi:10.1038/d41573-023-00099-5.

Illuminating the Druggable Genome through Patent Bioactivity Data

Magariños MP, Gaulton A, Félix E, Kizilören T, Arcila R, Oprea T, Leach AR.

2022

doi:10.1101/2022.07.15.500187.

The COVID-19 Data Portal: accelerating SARS-CoV-2 and COVID-19 research through rapid open access data sharing.

Harrison PW, Lopez R, Rahman N, Allen SG, Aslam R, Buso N, Cummins C, Fathy Y, Felix E, Glont M, Jayathilaka S, Kadam S, Kumar M, Lauer KB, Malhotra G, Mosaku A, Edbali O, Park YM, Parton A, Pearce M, Estrada Pena JF, Rossetto J, Russell C, Selvakumar S, Sitjà XP, Sokolov A, Thorne R, Ventouratou M, Walter P, Yordanova G, Zadissa A, Cochrane G, Blomberg N, Apweiler R.

Nucleic Acids Res, 2021

doi:10.1093/nar/gkab417.

MAIP: a web service for predicting blood-stage malaria inhibitors.

Bosc N, Felix E, Arcila R, Mendez D, Saunders MR, Green DVS, Ochoada J, Shelat AA, Martin EJ, Iyer P, Engkvist O, Verras A, Duffy J, Burrows J, Gardner JMF, Leach AR.

J Cheminform, 2021

doi:10.1186/s13321-021-00487-2.

An open source chemical structure curation pipeline using RDKit.

Bento AP, Hersey A, Félix E, Landrum G, Gaulton A, Atkinson F, Bellis LJ, De Veij M, Leach AR.

J Cheminform, 2020

doi:10.1186/s13321-020-00456-1.

The Global Phosphorylation Landscape of SARS-CoV-2 Infection.

Bouhaddou M, Memon D, Meyer B, White KM, Rezelj VV, Correa Marrero M, Polacco BJ, Melnyk JE, Ulferts S, Kaake RM, Batra J, Richards AL, Stevenson E, Gordon DE, Rojc A, Obernier K, Fabius JM, Soucheray M, Miorin L, Moreno E, Koh C, Tran QD, Hardy A, Robinot R, Vallet T, Nilsson-Payant BE, Hernandez-Armenta C, Dunham A, Weigang S, Knerr J, Modak M, Quintero D, Zhou Y, Dugourd A, Valdeolivas A, Patil T, Li Q, Hüttenhain R, Cakir M, Muralidharan M, Kim M, Jang G, Tutuncuoglu B, Hiatt J, Guo JZ, Xu J, Bouhaddou S, Mathy CJP, Gaulton A, Manners EJ, Félix E, Shi Y, Goff M, Lim JK, McBride T, O'Neal MC, Cai Y, Chang JCJ, Broadhurst DJ, Klippsten S, De Wit E, Leach AR, Kortemme T, Shoichet B, Ott M, Saez-Rodriguez J, tenOever BR, Mullins RD, Fischer ER, Kochs G, Grosse R, García-Sastre A, Vignuzzi M, Johnson JR, Shokat KM, Swaney DL, Beltrao P, Krogan NJ.

Cell, 2020

doi:10.1016/j.cell.2020.06.034.

Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery.

Bosc N, Atkinson F, Felix E, Gaulton A, Hersey A, Leach AR.

J Cheminform, 2019

doi:10.1186/s13321-018-0325-4.

ChEMBL: towards direct deposition of bioassay data.

Mendez D, Gaulton A, Bento AP, Chambers J, De Veij M, Félix E, Magariños MP, Mosquera JF, Mutowo P, Nowotka M, Gordillo-Marañón M, Hunter F, Junco L, Mugumbate G, Rodriguez-Lopez M, Atkinson F, Bosc N, Radoux CJ, Segura-Cabrera A, Hersey A, Leach AR.

Nucleic Acids Res, 2019

doi:10.1093/nar/gky1075.