| Relative binding free energy calculations in drug discovery: recent advances and practical considerations Z Cournia, B Allen, W Sherman Journal of chemical information and modeling 57 (12), 2911-2937, 2017 | 566 | 2017 |
| Alchemical binding free energy calculations in AMBER20: Advances and best practices for drug discovery TS Lee, BK Allen, TJ Giese, Z Guo, P Li, C Lin, TD McGee Jr, ... Journal of Chemical Information and Modeling 60 (11), 5595-5623, 2020 | 214 | 2020 |
| Best practices for alchemical free energy calculations [article v1. 0] ASJS Mey, BK Allen, HEB Macdonald, JD Chodera, DF Hahn, M Kuhn, ... Living journal of computational molecular science 2 (1), 2020 | 173 | 2020 |
| Data Portal for the Library of Integrated Network-based Cellular Signatures (LINCS) program: integrated access to diverse large-scale cellular perturbation response data A Koleti, R Terryn, V Stathias, C Chung, DJ Cooper, JP Turner, D Vidović, ... Nucleic acids research 46 (D1), D558-D566, 2018 | 168 | 2018 |
| BET bromodomain proteins are required for glioblastoma cell proliferation C Pastori, M Daniel, C Penas, CH Volmar, AL Johnstone, SP Brothers, ... Epigenetics 9 (4), 611-620, 2014 | 155 | 2014 |
| Rigorous free energy simulations in virtual screening Z Cournia, BK Allen, T Beuming, DA Pearlman, BK Radak, W Sherman Journal of chemical information and modeling 60 (9), 4153-4169, 2020 | 139 | 2020 |
| Large-scale computational screening identifies first in class multitarget inhibitor of EGFR kinase and BRD4 BK Allen, S Mehta, SWJ Ember, E Schonbrunn, N Ayad, SC Schürer Scientific reports 5 (1), 16924, 2015 | 71 | 2015 |
| Improved alchemical free energy calculations with optimized smoothstep softcore potentials TS Lee, Z Lin, BK Allen, C Lin, BK Radak, Y Tao, HC Tsai, W Sherman, ... Journal of chemical theory and computation 16 (9), 5512-5525, 2020 | 40 | 2020 |
| Identification of a novel class of BRD4 inhibitors by computational screening and binding simulations BK Allen, S Mehta, SWJ Ember, JY Zhu, E Schönbrunn, NG Ayad, ... ACS omega 2 (8), 4760-4771, 2017 | 34 | 2017 |
| Epigenetic pathways and glioblastoma treatment: insights from signaling cascades BK Allen, V Stathias, ME Maloof, D Vidovic, EF Winterbottom, ... Journal of cellular biochemistry 116 (3), 351-363, 2015 | 27 | 2015 |
| Comprehensive analysis of tissue-wide gene expression and phenotype data reveals tissues affected in rare genetic disorders A Feiglin, BK Allen, IS Kohane, SW Kong Cell systems 5 (2), 140-148. e2, 2017 | 24 | 2017 |
| Design of a systemic small molecule clinical STING agonist using physics-based simulations and artificial intelligence BK Allen, MM Kulkarni, B Chamberlain, T Dwight, C Koh, R Samant, ... Biorxiv, 2022.05. 23.493001, 2022 | 10 | 2022 |
| Targeted protein degradation: advances, challenges, and prospects for computational methods B Mostofian, HJ Martin, A Razavi, S Patel, B Allen, W Sherman, ... Journal of Chemical Information and Modeling 63 (17), 5408-5432, 2023 | 7 | 2023 |
| Precise binding free energy calculations for multiple molecules using an optimal measurement network of pairwise differences P Li, Z Li, Y Wang, H Dou, BK Radak, BK Allen, W Sherman, H Xu Journal of Chemical Theory and Computation 18 (2), 650-663, 2021 | 7 | 2021 |
| Kinome-wide activity classification of small molecules by deep learning BK Allen, NG Ayad, SC Schürer bioRxiv, 512459, 2018 | 5 | 2018 |
| Oxoacridinyl acetic acid derivatives and methods of use BT CHAMBERLAIN, JM Rice, FE JERNIGAN III, W SHERMAN, ... | 3 | 2019 |
| Ligand-and structure-based virtual screening to discover dual EGFR and BRD4 inhibitors B Allen, S Mehta, N Ayad, S Schürer Cancer Research 75 (15_Supplement), 3690-3690, 2015 | 2 | 2015 |
| Oxoacridinyl acetic acid derivatives and methods of use BK Allen, BT Chamberlain, TA Dwight, H Huang, Z Lin, KA Marino, D Niu, ... US Patent App. 17/611,684, 2022 | 1 | 2022 |
| DD-01LIGAND-AND STRUCTURE-BASED VIRTUAL SCREENING TO DISCOVER POLYPHARMACOLOGICAL DUAL EGFR AND BRD4 INHIBITORS B Allen, S Mehta, N Ayad, S Schürer Neuro-Oncology 16 (Suppl 5), v60, 2014 | 1 | 2014 |
| alchemlyb Documentation I Alibay, B Allen, MS Barhaghi, O Beckstein, D Do | | 2024 |
Zoe CourniaSenior Researcher - Associate Professor level, Biomedical Research Foundation, Academy of AthensVerified email at bioacademy.gr
