Rupesh Agarwal (R Agarwal)

Publication Activity (10 Years)

Years Active: 2020-2024
Publications (10 Years): 10

Top Topics

Molecular Dynamics Simulations

Machine Learning

Histone Deacetylase

Top Venues

Pharmaceuticals (Basel, Switzerland)

Scientific data

Journal of chemical information and modeling

Nature communications

This page only lists publications with an associated author ORCID identifier.

Publications

Rupesh Agarwal, Pawat Pattarawat, Michael R Duff, Hwa-Chain Robert Wang, Jerome Baudry, Jeremy C Smith
Structure-Based Identification of Novel Histone Deacetylase 4 (HDAC4) Inhibitors. Pharmaceuticals (Basel, Switzerland) 17 (7) (2024)
Rupesh Agarwal, Pawat Pattarawat, Michael R Duff, Hwa-Chain Robert Wang, Jerome Baudry, Jeremy C Smith
Structure-Based Identification of Novel Histone Deacetylase 4 (HDAC4) Inhibitors. Pharmaceuticals (Basel, Switzerland) 17 (7) (2024)
Rupesh Agarwal, Pawat Pattarawat, Michael R Duff, Hwa-Chain Robert Wang, Jerome Baudry, Jeremy C Smith
Structure-Based Identification of Novel Histone Deacetylase 4 (HDAC4) Inhibitors. Pharmaceuticals (Basel, Switzerland) 17 (7) (2024)
Rupesh Agarwal, Rajitha Rajeshwar T, Micholas D Smith
Comparative Assessment of Pose Prediction Accuracy in RNA-Ligand Docking. Journal of chemical information and modeling (2023)
David M Rogers, Rupesh Agarwal, Josh Vincent Vermaas, Micholas Dean Smith, Rajitha T Rajeshwar, Connor Cooper, Ada Sedova, Swen Boehm, Matthew Baker, Jens Glaser, Jeremy C Smith
SARS-CoV2 billion-compound docking. Scientific data 10 (1) (2023)
David M Rogers, Rupesh Agarwal, Josh Vincent Vermaas, Micholas Dean Smith, Rajitha T Rajeshwar, Connor Cooper, Ada Sedova, Swen Boehm, Matthew Baker, Jens Glaser, Jeremy C Smith
SARS-CoV2 billion-compound docking. Scientific data 10 (1) (2023)
Rupesh Agarwal, Jeremy C Smith
Speed vs Accuracy: Effect on Ligand Pose Accuracy of Varying Box Size and Exhaustiveness in AutoDock Vina. Molecular informatics (2022)
Barbara A Bensing, Haley E Stubbs, Rupesh Agarwal, Izumi Yamakawa, Kelvin Luong, Kemal Solakyildirim, Hai Yu, Azadeh Hadadianpour, Manuel A Castro, Kevin P Fialkowski, KeAndreya M Morrison, Zdzislaw Wawrzak, Xi Chen, Carlito B Lebrilla, Jerome Baudry, Jeremy C Smith, Paul M Sullam, Tina M Iverson
Origins of glycan selectivity in streptococcal Siglec-like adhesins suggest mechanisms of receptor adaptation. Nature communications 13 (1) (2022)
Rupesh Agarwal, Micholas Dean Smith, Micholas D Smith
Capturing Deuteration Effects in a Molecular Mechanics Force Field: Deuterated THF and the THF-Water Miscibility Gap. Journal of chemical theory and computation 16 (4) (2020)
Atanu Acharya, Rupesh Agarwal, M B Baker, Jerome Y Baudry, Debsindhu Bhowmik, S Boehm, K G Byler, S Y Chen, Leighton Coates, Connor J Cooper, O Demerdash, Isabella Daidone, J D Eblen, S Ellingson, Stefano Forli, J Glaser, James C Gumbart, J Gunnels, O Hernandez, Stephan Irle, D W Kneller, Andrey Y Kovalevsky, J Larkin, T J Lawrence, S LeGrand, Shih-Hsien Liu, J C Mitchell, G Park, Jerry M Parks, A Pavlova, Loukas Petridis, D Poole, L Pouchard, A Ramanathan, David M Rogers, D Santos-Martins, A Scheinberg, Ada Sedova, Y Shen, Micholas D Smith, Micholas Dean Smith, C Soto, A Tsaris, M Thavappiragasam, A F Tillack, Josh Vincent Vermaas, V Q Vuong, J Yin, S Yoo, M Zahran, Laura Zanetti-Polzi
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. Journal of chemical information and modeling 60 (12) (2020)