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
93 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
63 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