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Benedict W. J. Irwin
Benedict W. J. Irwin
CHARM Therapeutics
Email verificata su charmtx.com
Titolo
Citata da
Citata da
Anno
Imputation of Assay Bioactivity Data using Deep Learning
TM Whitehead, BWJ Irwin, P Hunt, MD Segall, GJ Conduit
J. Chem. Inf. Model., 2019
722019
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
652020
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
392022
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
222018
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
192020
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
162021
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
122021
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
112021
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 Várnai, BWJ Irwin, MC Payne, PL Chau
bioRxiv, 2023.05. 15.540789, 2023
2023
A Natural Representation of Functions for Exact Learning
B Irwin
2021
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
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