| Machine-Learning-Guided Discovery of 19F MRI Agents Enabled by Automated Copolymer Synthesis M Reis, F Gusev, NG Taylor, SH Chung, MD Verber, YZ Lee, O Isayev, ... Journal of the American Chemical Society 143 (42), 17677-17689, 2021 | 112 | 2021 |
| 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 | 40 | 2023 |
| A new species of Cyanea jellyfish sympatric to C. capillata in the White Sea GD Kolbasova, AO Zalevsky, AR Gafurov, PO Gusev, MA Ezhova, ... Polar Biology 38, 1439-1451, 2015 | 23 | 2015 |
| In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations E Gutkin, F Gusev, F Gentile, F Ban, SB Koby, C Narangoda, O Isayev, ... Chemical Science 15 (23), 8800-8812, 2024 | 11 | 2024 |
| 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 | 8 | 2024 |
| CACHE Challenge# 1: targeting the WDR domain of LRRK2, a Parkinson’s Disease associated protein F Li, S Ackloo, CH Arrowsmith, F Ban, CJ Barden, H Beck, J Beránek, ... Journal of Chemical Information and Modeling 64 (22), 8521-8536, 2024 | 6 | 2024 |
| Discovery of Crystallizable Organic Semiconductors with Machine Learning HM Johnson, F Gusev, JT Dull, Y Seo, RD Priestley, O Isayev, BP Rand Journal of the American Chemical Society 146 (31), 21583-21590, 2024 | 3 | 2024 |
| Active Learning Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand Binding Affinities F Gusev, E Gutkin, F Gentile, F Ban, SB Koby, F Li, I Chau, S Ackloo, ... | 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 |
| 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 |
| All that glitters is not gold: Importance of rigorous evaluation of proteochemometric models P Avdiunina, S Jamal, F Gusev, O Isayev | | 2025 |
