Active learning guided drug design Lead optimization based on relative binding free energy modeling F Gusev, E Gutkin, MG Kurnikova, O Isayev Journal of Chemical Information and Modeling 63 (2), 583-594, 2023 | 23 | 2023 |
A community effort in SARS‐CoV‐2 drug discovery J Schimunek, P Seidl, K Elez, T Hempel, T Le, F Noé, S Olsson, L Raich, ... Molecular Informatics 43 (1), e202300262, 2024 | 2 | 2024 |
Optimizing high-throughput binding free energy simulations for small molecule drug discovery SB Koby, E Gutkin, F Gusev, C Kottke, S Patel, O Isayev, MG Kurnikova Biophysical Journal 123 (3), 296a, 2024 | 1 | 2024 |
In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations E Gutkin, F Gusev, F Gentle, F Ban, SB Koby, C Narangoda, O Isayev, ... Chemical Science, 2024 | 1 | 2024 |
High-throughput binding free energy simulations: Applications in drug discovery SB Koby, E Gutkin, F Gusev, CM Narangoda, O Isayev, MG Kurnikova Biophysical Journal 122 (3), 142a-143a, 2023 | 1 | 2023 |
An Automated On-The-Fly Optimization of Resource Allocation for High-Throughput Protein-Ligand Binding Free Energy Simulations SB Koby, E Gutkin, S Patel, M Kurnikova | | 2023 |
A community effort to discover small molecule SARS-CoV-2 inhibitors J Schimunek, P Seidl, K Elez, T Hempel, T Le, F Noé, S Olsson, L Raich, ... American Chemical Society (ACS), 2023 | | 2023 |