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Isayev, Olexandr
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1

Exploring the frontiers of condensed-phase chemistry with a..:

Zhang, Shuhao ; Makoś, Małgorzata Z. ; Jadrich, Ryan B....
Nature Chemistry.  16 (2024)  5 - p. 727-734 , 2024
Link: https://doi.org/10.1038/..
 
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2

De novo molecule design towards biased properties via a dee..:

Sattari, Kianoosh ; Li, Dawei ; Kalita, Bhupalee...
Digital Discovery.  3 (2024)  2 - p. 410-421 , 2024
Link: https://doi.org/10.1039/..
 
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3

MLatom 3: A Platform for Machine Learning-Enhanced Computat..:

Dral, Pavlo O. ; Ge, Fuchun ; Hou, Yi-Fan...
Journal of Chemical Theory and Computation.  20 (2024)  3 - p. 1193-1213 , 2024
Link: https://doi.org/10.1021/..
 
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4

In silico screening of LRRK2 WDR domain inhibitors using de..:

Gutkin, Evgeny ; Gusev, Filipp ; Gentile, Francesco...
Chemical Science.  15 (2024)  23 - p. 8800-8812 , 2024
Link: https://doi.org/10.1039/..
 
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5

Optimizing high-throughput binding free energy simulations ..:

Koby, S. Benjamin ; Gutkin, Evgeny ; Gusev, Filipp...
Biophysical Journal.  123 (2024)  3 - p. 296a , 2024
Link: https://doi.org/10.1016/..
 
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6

Editorial: Machine Learning in Materials Science:

Merz, Kenneth M. ; Choong, Yee Siew ; Cournia, Zoe...
Journal of Chemical Information and Modeling.  64 (2024)  10 - p. 3959-3960 , 2024
Link: https://doi.org/10.1021/..
 
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7

Comprehensive exploration of graphically defined reaction s..:

Zhao, Qiyuan ; Vaddadi, Sai Mahit ; Woulfe, Michael...
Scientific Data.  10 (2023)  1 - p. , 2023
Link: https://doi.org/10.1038/..
 
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8

High-throughput binding free energy simulations: Applicatio..:

Koby, S. Benjamin ; Gutkin, Evgeny ; Gusev, Filipp...
Biophysical Journal.  122 (2023)  3 - p. 142a-143a , 2023
Link: https://doi.org/10.1016/..
 
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9

A community effort in SARS‐CoV‐2 drug discovery:

Schimunek, Johannes ; Seidl, Philipp ; Elez, Katarina...
Molecular Informatics.  43 (2023)  1 - p. , 2023
Link: https://doi.org/10.1002/..
 
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10

Scalable hybrid deep neural networks/polarizable potentials..:

Jaffrelot Inizan, Théo ; Plé, Thomas ; Adjoua, Olivier...
Chemical Science.  14 (2023)  20 - p. 5438-5452 , 2023
Link: https://doi.org/10.1039/..
 
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11

Structure Prediction of Epitaxial Organic Interfaces with O..:

Moayedpour, Saeed ; Bier, Imanuel ; Wen, Wen...
The Journal of Physical Chemistry C.  127 (2023)  21 - p. 10398-10410 , 2023
Link: https://doi.org/10.1021/..
 
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12

Generative Models as an Emerging Paradigm in the Chemical S..:

Anstine, Dylan M. ; Isayev, Olexandr
Journal of the American Chemical Society.  145 (2023)  16 - p. 8736-8750 , 2023
Link: https://doi.org/10.1021/..
 
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13

Machine Learning Interatomic Potentials and Long-Range Phys..:

Anstine, Dylan M. ; Isayev, Olexandr
The Journal of Physical Chemistry A.  127 (2023)  11 - p. 2417-2431 , 2023
Link: https://doi.org/10.1021/..
 
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14

Themed collection on Insightful Machine Learning for Physic..:

Clark, Aurora E. ; Dral, Pavlo O. ; Tamblyn, Isaac.
Physical Chemistry Chemical Physics.  25 (2023)  34 - p. 22563-22564 , 2023
Link: https://doi.org/10.1039/..
 
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15

Integrating QSAR modelling and deep learning in drug discov..:

Tropsha, Alexander ; Isayev, Olexandr ; Varnek, Alexandre..
Nature Reviews Drug Discovery.  23 (2023)  2 - p. 141-155 , 2023
Link: https://doi.org/10.1038/..
 
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