フォロー
Benedict W. J. Irwin
Benedict W. J. Irwin
CHARM Therapeutics
確認したメール アドレス: charmtx.com
タイトル
引用先
引用先
年
Imputation of Assay Bioactivity Data using Deep Learning
TM Whitehead, BWJ Irwin, P Hunt, MD Segall, GJ Conduit
J. Chem. Inf. Model., 2019
622019
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
572020
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
282022
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
202018
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
182020
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
142021
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
92021
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
82021
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
72019
Functional Movements of the GABA type A receptor
C Varnai, BWJ Irwin, M Payne, G Csányi, PL Chau
Physical Chemistry Chemical Physics, 2020
42020
GABA Receptor Associated Protein Changes the Electrostatic Environment Around the GABA type A Receptor
B Irwin
PROTEINS: Structure, Function, and Bioinformatics, 2021
32021
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
32018
On the accuracy of one-and two-particle solvation entropies
BWJ Irwin, DJ Huggins
The Journal of Chemical Physics 146 (19), 2017
32017
P5_9 The Daredevil on Mars
HN Lerman, B Irwin, P Hicks
Physics Special Topics 12 (1), 2013
22013
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
12019
P5_5 Boiling the Ocean
B Irwin, P Hicks, H Lerman
Physics Special Topics 12 (1), 2013
12013
P5_1 You can fly
HN Lerman, P Hicks, B Irwin
Physics Special Topics 12 (1), 2013
12013
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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