| CoMPARA: collaborative modeling project for androgen receptor activity K Mansouri, N Kleinstreuer, AM Abdelaziz, D Alberga, VM Alves, ... Environmental Health Perspectives 128 (2), 027002, 2020 | 139 | 2020 |
| Strategy to discover diverse optimal molecules in the small molecule universe C Rupakheti, A Virshup, W Yang, DN Beratan Journal of chemical information and modeling 55 (3), 529-537, 2015 | 92 | 2015 |
| Further optimization and validation of the classical drude polarizable protein force field FY Lin, J Huang, P Pandey, C Rupakheti, J Li, B Roux, AD MacKerell Jr Journal of chemical theory and computation 16 (5), 3221-3239, 2020 | 63 | 2020 |
| Optimized Lennard-Jones parameters for druglike small molecules E Boulanger, L Huang, C Rupakheti, AD MacKerell Jr, B Roux Journal of chemical theory and computation 14 (6), 3121-3131, 2018 | 62 | 2018 |
| Diverse optimal molecular libraries for organic light-emitting diodes C Rupakheti, R Al-Saadon, Y Zhang, AM Virshup, P Zhang, W Yang, ... Journal of Chemical Theory and Computation 12 (4), 1942-1952, 2016 | 19 | 2016 |
| Modeling induction phenomena in amino acid cation– interactions CR Rupakheti, B Roux, F Dehez, C Chipot Theoretical Chemistry Accounts 137 (12), 174, 2018 | 18 | 2018 |
| Global optimization of the Lennard-Jones parameters for the drude polarizable force field CR Rupakheti, AD MacKerell Jr, B Roux Journal of chemical theory and computation 17 (11), 7085-7095, 2021 | 14 | 2021 |
| Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian C Rupakheti, G Lamoureux, AD MacKerell, B Roux The Journal of Chemical Physics 153 (11), 2020 | 13 | 2020 |
| Property biased-diversity guided explorations of chemical spaces CR Rupakheti Duke University, 2015 | 3 | 2015 |
| TopoPool: An Adaptive Graph Pooling Layer for Extracting Molecular and Protein Substructures M Thieme, M Hassan, C Rupakheti, KB Thiagarajan, A Pandey, H Liu NeurIPS 2023 Workshop on New Frontiers of AI for Drug Discovery and Development, 2023 | 1 | 2023 |
| AI-predicted protein structures improve deep learning models for bioactivity prediction in drug discovery H van den Bedem, S de Oliveira, K Stafford, C Rupakheti, A Rosnik Journal of Biological Chemistry 299 (3), S216, 2023 | | 2023 |
| Optimized Parameters for the Drude Polarizable Force Field for Small Organic Molecules C Rupakheti, AD MacKerell, B Roux Biophysical Journal 116 (3), 142a, 2019 | | 2019 |
| Development of lower cost sampling methods to accelerate the discovery of CARM1 inhibitors Y Zhang, L Du, C Rupakheti, Q Wang, D Beratan ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016 | | 2016 |
| Development of property-biased diversity-oriented molecular libraries: Applications to organic light emitting diodes C Rupakheti, R Al-Saadon, P Zhang, A Virshup, D Beratan, W Yang ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 250, 2015 | | 2015 |
| Theory Assisted Explorations of the Small Molecule Universe to Discover New Inhibitors of Coactivator-Associated Arginine Methyltransferase1 (CARM1). C Rupakheti, L Du, Q Wang, D Beratan ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 250, 2015 | | 2015 |
