Iain Moal

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Paul A BatesThe Francis Crick InstituteVerified email at crick.ac.uk
Juan Fernandez-RecioInstituto de Ciencias de la Vid y del Vino (ICVV), CSIC / Uni. Rioja / Gob. RiojaVerified email at icvv.es
Brian Jiménez-GarcíaCTO at Zymvol Biomodeling | ORCID 0000-0001-7786-2109Verified email at zymvol.com
Raphael ChaleilComputational Protein Engineer, Basecamp ResearchVerified email at basecamp-research.com
Zhiping WengProf & Chair, Department of Genomics and Computational Biology, UMASS Medical SchoolVerified email at umassmed.edu
Thom VrevenVisterra, Inc.Verified email at visterrainc.com
Panagiotis KastritisProfessor of Integrative Structural Biochemistry, MLU Halle / ERA Chair for cryo-EM, NHRF, AthensVerified email at bct.uni-halle.de
Alexandre M.J.J. BonvinUtrecht universityVerified email at uu.nl
Charlotte DeaneProfessor of Structural Bioinformatics, Oxford UniversityVerified email at stats.ox.ac.uk
Brian G. PierceAssociate Professor, Department of Cell Biology and Molecular Genetics, IBBR, University of MarylandVerified email at umd.edu
Rudi AgiusVerified email at regionh.dk
Justas DapkūnasInstitute of Biotechnology, Life Sciences Center, Vilnius UniversityVerified email at bti.vu.lt
Tobias Hegelund OlsenUniversity of OxfordVerified email at stats.ox.ac.uk
Anna VangoneLarge Molecule Research - RocheVerified email at uu.nl
Howook HwangSenior Scientist, Schrodinger & Computational Scientist, Columbia UniversityVerified email at columbia.edu
Joel JaninUniversité Paris-SudVerified email at u-psud.fr
Didier Barradas BautistaKing Abdullah University of Science and Technology:Verified email at kaust.edu.sa
Chiara PallaraBarcelona Supercomputing CenterVerified email at bsc.es
Jeliazko R. JeliazkovGlaxoSmithKlineVerified email at gsk.com
Jeffrey J. GrayJohns Hopkins University, Chemical and Biomolecular Engineering / Program in Molecular BiophysicsVerified email at jhu.edu

Iain Moal

GlaxoSmithKline

Verified email at gsk.com

protein-protein interactions machine learning evolutionary dynamics thermodynamics kinetics


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Updates to the integrated protein–protein interaction benchmarks: docking benchmark version 5 and affinity benchmark version 2 T Vreven, IH Moal, A Vangone, BG Pierce, PL Kastritis, M Torchala, ... Journal of molecular biology 427 (19), 3031-3041, 2015	462	2015
A structure‐based benchmark for protein–protein binding affinity PL Kastritis, IH Moal, H Hwang, Z Weng, PA Bates, AMJJ Bonvin, J Janin Protein Science 20 (3), 482-491, 2011	339	2011
SwarmDock: a server for flexible protein–protein docking M Torchala, IH Moal, RAG Chaleil, J Fernandez-Recio, PA Bates Bioinformatics 29 (6), 807-809, 2013	317	2013
SKEMPI: a structural kinetic and energetic database of mutant protein interactions and its use in empirical models IH Moal, J Fernández-Recio Bioinformatics 28 (20), 2600-2607, 2012	290	2012
SKEMPI 2.0: an updated benchmark of changes in protein–protein binding energy, kinetics and thermodynamics upon mutation J Jankauskaitė, B Jiménez-García, J Dapkūnas, J Fernández-Recio, ... Bioinformatics 35 (3), 462-469, 2019	286	2019
SwarmDock and the use of normal modes in protein-protein docking IH Moal, PA Bates International journal of molecular sciences 11 (10), 3623-3648, 2010	181	2010
Prediction of homoprotein and heteroprotein complexes by protein docking and template‐based modeling: a CASP‐CAPRI experiment MF Lensink, S Velankar, A Kryshtafovych, SY Huang, ... Proteins: Structure, Function, and Bioinformatics 84, 323-348, 2016	168	2016
Community-wide assessment of protein-interface modeling suggests improvements to design methodology SJ Fleishman, TA Whitehead, EM Strauch, JE Corn, S Qin, HX Zhou, ... Journal of Molecular Biology, 2011	159	2011
AbLang: an antibody language model for completing antibody sequences TH Olsen, IH Moal, CM Deane Bioinformatics Advances 2 (1), vbac046, 2022	131	2022
Protein–protein binding affinity prediction on a diverse set of structures IH Moal, R Agius, PA Bates Bioinformatics 27 (21), 3002-3009, 2011	126	2011
Blind prediction of homo‐and hetero‐protein complexes: The CASP13‐CAPRI experiment MF Lensink, G Brysbaert, N Nadzirin, S Velankar, RAG Chaleil, T Gerguri, ... Proteins: Structure, Function, and Bioinformatics 87 (12), 1200-1221, 2019	125	2019
The scoring of poses in protein-protein docking: current capabilities and future directions IH Moal, M Torchala, PA Bates, J Fernández-Recio BMC bioinformatics 14, 1-15, 2013	118	2013
Community‐wide evaluation of methods for predicting the effect of mutations on protein–protein interactions R Moretti, SJ Fleishman, R Agius, M Torchala, PA Bates, PL Kastritis, ... Proteins: Structure, Function, and Bioinformatics 81 (11), 1980-1987, 2013	115	2013
An expanded benchmark for antibody-antigen docking and affinity prediction reveals insights into antibody recognition determinants JD Guest, T Vreven, J Zhou, I Moal, JR Jeliazkov, JJ Gray, Z Weng, ... Structure 29 (6), 606-621. e5, 2021	102	2021
Scoring functions for protein–protein interactions IH Moal, R Moretti, D Baker, J Fernández-Recio Current opinion in structural biology 23 (6), 862-867, 2013	98	2013
Detection and refinement of encounter complexes for protein–protein docking: taking account of macromolecular crowding X Li, IH Moal, PA Bates Proteins: Structure, Function, and Bioinformatics 78 (15), 3189-3196, 2010	75	2010
CCharPPI web server: computational characterization of protein–protein interactions from structure IH Moal, B Jiménez-García, J Fernández-Recio Bioinformatics 31 (1), 123-125, 2015	73	2015
Blind prediction of interfacial water positions in CAPRI MF Lensink, IH Moal, PA Bates, PL Kastritis, ASJ Melquiond, E Karaca, ... Proteins: Structure, Function, and Bioinformatics 82 (4), 620-632, 2014	63	2014
Kinetic rate constant prediction supports the conformational selection mechanism of protein binding IH Moal, PA Bates PLoS computational biology 8 (1), e1002351, 2012	61	2012
Intermolecular contact potentials for protein–protein interactions extracted from binding free energy changes upon mutation IH Moal, J Fernandez-Recio Journal of Chemical Theory and Computation 9 (8), 3715-3727, 2013	45	2013

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