Benedict W. J. Irwin

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Citations	241	236
h-index	8	8
i10-index	6	6

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Tom WhiteheadIntellegensVerified email at intellegens.ai
Gareth ConduitUniversity of CambridgeVerified email at cam.ac.uk
David J HugginsTri-Institutional Therapeutics Discovery Institute/Weill Cornell MedicineVerified email at med.cornell.edu
Andreas BenderProfessor for Molecular Informatics in Cambridge; Scientific Researcher Universitatea Babeș-BolyaiVerified email at cam.ac.uk
Piotr GrabowskiAstraZenecaVerified email at astrazeneca.com
Graham Frank SmithAstraZeneca, Merck, Pfizer, Rhone-Poulenc Rorer, Ohio State, Nottingham UniversityVerified email at astrazeneca.com
Filip MiljkovićMedicinal Chemistry, Early CVRM, AstraZeneca R&D, Gothenburg, SwedenVerified email at astrazeneca.com
ioana oprisiuCheminformatics Data ScientistVerified email at astrazeneca.com
Sinisa VukovicUniversity of CambridgeVerified email at cam.ac.uk
Csilla VárnaiUniversity of BirminghamVerified email at bham.ac.uk
Samar Y MahmoudUniversity of Cambridge, Department of ChemistryVerified email at cam.ac.uk
Shyam VyasInternational Flavors and FragranceVerified email at iff.com
Gabor CsanyiProfessor of Molecular Modelling, Engineering Laboratory, University of CambridgeVerified email at cam.ac.uk
Mohammad ElGamacyVerified email at tuebingen.mpg.de
Clara C WanjuraMax Planck Institute for the Science of Light, ErlangenVerified email at mpl.mpg.de
M.J. RutterUniversity of CambridgeVerified email at cam.ac.uk
Wojciech J. JankowskiUniversity of CambridgeVerified email at cam.ac.uk
Hannah Natasha LermanUniversity of LeicesterVerified email at le.ac.uk
Matthew ToddUniversity College LondonVerified email at ucl.ac.uk
Mario ÖerenPrincipal Scientist at OptibriumVerified email at optibrium.com

Benedict W. J. Irwin

CHARM Therapeutics

Verified email at charmtx.com

Machine Learning Exact Learning Drug Discovery Molecular Simulation


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Imputation of Assay Bioactivity Data using Deep Learning TM Whitehead, BWJ Irwin, P Hunt, MD Segall, GJ Conduit J. Chem. Inf. Model., 2019	62	2019
Practical Applications of Deep Learning to Impute Heterogeneous Drug Discovery Data BWJ Irwin, J Levell, TM Whitehead, MD Segall, GJ Conduit J. Chem. Inf. Model., 2020	57	2020
Prediction of in vivo pharmacokinetic parameters and time–exposure curves in rats using machine learning from the chemical structure O Obrezanova, A Martinsson, T Whitehead, S Mahmoud, A Bender, ... Molecular pharmaceutics 19 (5), 1488-1504, 2022	28	2022
Estimating atomic contributions to hydration and binding using free energy perturbation BWJ Irwin, DJ Huggins Journal of chemical theory and computation 14 (6), 3218-3227, 2018	20	2018
Imputation versus prediction: applications in machine learning for drug discovery BWJ Irwin, S Mahmoud, TM Whitehead, GJ Conduit, MD Segall Future Drug Discovery 2 (2), FDD38, 2020	18	2020
An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials GT Edwin, L Aithani, M Anderson, J Cardoso-Silva, G Cincilla, GJ Conduit, ... Journal of medicinal chemistry, 2021	14	2021
Imputation of Sensory Properties Using Deep Learning S Mahmoud, B Irwin, D Chekmarev, S Vyas, J Kattas, T Whitehead, ... Journal of Computer-Aided Molecular Design, 2021	9	2021
Deep imputation on large‐scale drug discovery data BWJ Irwin, TM Whitehead, S Rowland, SY Mahmoud, GJ Conduit, ... Applied AI Letters 2 (3), e31, 2021	8	2021
A Large Scale Study of Hydration Environments Through Hydration Sites BWJ Irwin, S Vukovic, MC Payne, DJ Huggins The Journal of Physical Chemistry Part B: Condensed Matter, Materials …, 2019	7	2019
Functional Movements of the GABA type A receptor C Varnai, BWJ Irwin, M Payne, G Csányi, PL Chau Physical Chemistry Chemical Physics, 2020	4	2020
GABA Receptor Associated Protein Changes the Electrostatic Environment Around the GABA type A Receptor B Irwin PROTEINS: Structure, Function, and Bioinformatics, 2021	3	2021
Prediction of GABARAP interaction with the GABA type A receptor BWJ Irwin, S Vukovič, MC Payne, M ElGamacy, PL Chau Proteins: Structure, Function, and Bioinformatics 86 (12), 1251-1264, 2018	3	2018
On the accuracy of one-and two-particle solvation entropies BWJ Irwin, DJ Huggins The Journal of Chemical Physics 146 (19), 2017	3	2017
P5_9 The Daredevil on Mars HN Lerman, B Irwin, P Hicks Physics Special Topics 12 (1), 2013	2	2013
Imputing compound activities based on sparse and noisy data T Whitehead, B Irwin, P Hunt, M Segall, G Conduit ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019	1	2019
P5_5 Boiling the Ocean B Irwin, P Hicks, H Lerman Physics Special Topics 12 (1), 2013	1	2013
P5_1 You can fly HN Lerman, P Hicks, B Irwin Physics Special Topics 12 (1), 2013	1	2013
Efficiently Differentiating Agonists and Competitive Antagonists for Weak Allosteric Protein–Ligand Interactions with Linear Response Theory AJ Davolio, W J. Jankowski, C Várnai, BWJ Irwin, MC Payne, PL Chau ACS omega 8 (47), 44537-44544, 2023		2023
Differentiating Agonists and Competitive Antagonists of the Serotonin Type 3A (5-HT3A) Receptor AJ Davolio, WJ Jankowski, C Varnai, BWJ Irwin, MC Payne, PL Chau bioRxiv, 2023.05. 15.540789, 2023		2023
A Natural Representation of Functions for Exact Learning B Irwin		2021

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