| Driving structure-based drug discovery through cosolvent molecular dynamics: Miniperspective P Ghanakota, HA Carlson Journal of medicinal chemistry 59 (23), 10383-10399, 2016 | 89 | 2016 |
| Moving beyond active-site detection: MixMD applied to allosteric systems P Ghanakota, HA Carlson The journal of physical chemistry B 120 (33), 8685-8695, 2016 | 85 | 2016 |
| Reliable and accurate solution to the induced fit docking problem for protein–ligand binding EB Miller, RB Murphy, D Sindhikara, KW Borrelli, MJ Grisewood, F Ranalli, ... Journal of Chemical Theory and Computation 17 (4), 2630-2639, 2021 | 80 | 2021 |
| Identifying binding hot spots on protein surfaces by mixed‐solvent molecular dynamics: HIV‐1 protease as a test case PMU Ung, P Ghanakota, SE Graham, KW Lexa, HA Carlson Biopolymers 105 (1), 21-34, 2016 | 51 | 2016 |
| Combining cloud-based free-energy calculations, synthetically aware enumerations, and goal-directed generative machine learning for rapid large-scale chemical exploration and … P Ghanakota, PH Bos, KD Konze, J Staker, G Marques, K Marshall, ... Journal of Chemical Information and Modeling 60 (9), 4311-4325, 2020 | 35 | 2020 |
| Large-scale validation of mixed-solvent simulations to assess hotspots at protein–protein interaction interfaces P Ghanakota, H van Vlijmen, W Sherman, T Beuming Journal of Chemical Information and Modeling 58 (4), 784-793, 2018 | 33 | 2018 |
| Noncovalent inhibitors reveal BTK gatekeeper and auto-inhibitory residues that control its transforming activity S Wang, S Mondal, C Zhao, M Berishaj, P Ghanakota, CL Batlevi, ... JCI insight 4 (12), 2019 | 25 | 2019 |
| Substrate-competitive activity-based profiling of ester prodrug activating enzymes H Xu, JD Majmudar, D Davda, P Ghanakota, KH Kim, HA Carlson, ... Molecular pharmaceutics 12 (9), 3399-3407, 2015 | 25 | 2015 |
| Free energies and entropies of binding sites identified by MixMD cosolvent simulations P Ghanakota, D DasGupta, HA Carlson Journal of chemical information and modeling 59 (5), 2035-2045, 2019 | 23 | 2019 |
| Discovery of a potent and selective tyrosine kinase 2 inhibitor: TAK-279 S Leit, J Greenwood, S Carriero, S Mondal, R Abel, M Ashwell, ... Journal of Medicinal Chemistry 66 (15), 10473-10496, 2023 | 7 | 2023 |
| 6-heteroaryloxy benzimidazoles and azabenzimidazoles as jak2 inhibitors CE Masse, JR Greenwood, S Mondal, J Xu, P Ghanakota, FM McRobb, ... US Patent App. 17/559,051, 2023 | 2 | 2023 |
| Chemical validation of a druggable site on Hsp27/HSPB1 using in silico solvent mapping and biophysical methods LN Makley, OT Johnson, P Ghanakota, JN Rauch, D Osborn, TS Wu, ... Bioorganic & medicinal chemistry 34, 115990, 2021 | 2 | 2021 |
| Comparing pharmacophore models derived from crystallography and NMR ensembles P Ghanakota, HA Carlson Journal of computer-aided molecular design 31, 979-993, 2017 | 2 | 2017 |
| 6-heteroaryloxy benzimidazoles and azabenzimidazoles as jak2 inhibitors CE Masse, JR Greenwood, S Mondal, J Xu, P Ghanakota, FM McRobb, ... US Patent App. 18/307,490, 2023 | 1 | 2023 |
| 6-heteroaryloxy benzimidazoles and azabenzimidazoles as JAK2 inhibitors CE Masse, JR Greenwood, S Mondal, J Xu, P Ghanakota, FM McRobb, ... US Patent 11,691,963, 2023 | 1 | 2023 |
| Forms and compositions of inhibitors of jak2 CE Masse, JR Greenwood, J Xu, S Mondal, P Ghanakota US Patent App. 17/982,664, 2023 | 1 | 2023 |
| Chemical Approaches for'Undruggable'Targets: Teh Discovery of Ligands for Small Heat Shock Proteins LN Makley University of Michigan, 2014 | 1 | 2014 |
| Heterocyclic amide and urea compounds as jak2 inhibitors CE Masse, KR DeMarco, J Xu, JR Greenwood, P Ghanakota US Patent App. 18/366,187, 2024 | | 2024 |
| Heterocyclic pericondensed cdc7 kinase inhibitors for the treatment of cancer X Huang, S Mondal, P Ghanakota, N Boyles, L Frye, A Levinson, ... US Patent App. 18/025,465, 2023 | | 2023 |
| 6-heteroaryloxy benzimidazoles and azabenzimidazoles as jak2 inhibitors CE Masse, JR Greenwood, J Xu, S Mondal, P Ghanakota US Patent App. 17/982,663, 2023 | | 2023 |
