Subhas J. Chakravorty

RG Biopharma (United States) — United States

Physics and Astronomy · Physical Sciences

19h-index3.0kcitations45works0.52yr avg
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Research Topics

Advanced Chemical Physics Studies(23), Atomic and Molecular Physics(16), Computational Drug Discovery Methods(8), Cold Atom Physics and Bose-Einstein Condensates(5), Chemical Thermodynamics and Molecular Structure(5)

Publications45 total

AI SAM: Automated and incremental structure activity modeling for robust QSAR
2025
Discovery of KIN-8741, a Highly Selective Type IIb c-Met Kinase Inhibitor with Broad Mutation Coverage and Quality Drug-Like Properties for the Treatment of Cancer
Journal of Medicinal Chemistry·2025· 1 cited
Life and Science of Clemens C. J. Roothaan
Resonance·2021· 3 cited
Useful AI/ML model metrics and an application of a QSAR model to repurpose some marketed drugs for therapeutic evaluation pertinent to INSR
2020
Useful AI/ML model metrics and an application of a QSAR model to repurpose some marketed drugs for therapeutic evaluation pertinent to INSR
2020
Development of a High-Throughput Cul3-Keap1 Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Identifying Nrf2 Activators
SLAS DISCOVERY·2018· 5 citedOpen Access
Nuisance Compounds, PAINS Filters, and Dark Chemical Matter in the GSK HTS Collection
SLAS DISCOVERY·2018· 65 citedOpen Access
On the compound annotation and cleaning the GSK screening collection initiative: the utility of an Inhibition Frequency Index (IFI)
Faculty of 1000 Research Ltd·2015Open Access
Abstract 5418: Rapid LDH5 inhibition reverses malignant metabolic phenotype and impairs survival of hepatocellular carcinoma cells .
Cancer Research·2013· 2 cited
Selective class IIa histone deacetylase inhibition via a nonchelating zinc-binding group
Nature Chemical Biology·2013· 369 cited
CCR2 receptor antagonists: Optimization of biaryl sulfonamides to increase activity in whole blood
Bioorganic & Medicinal Chemistry Letters·2011· 11 citedOpen Access
Reagent Selector: Using Synthon Analysis to Visualize Reagent Properties and Assist in Combinatorial Library Design.
ChemInform·2005Open Access
Web Enabling Technology for the Design, Enumeration, Optimization and Tracking of Compound Libraries
Current Topics in Medicinal Chemistry·2005· 16 cited
Reagent Selector:  Using Synthon Analysis to Visualize Reagent Properties and Assist in Combinatorial Library Design
Journal of Chemical Information and Modeling·2005· 5 cited
Coupled‐cluster study of the equilibrium geometry and harmonic vibrational frequencies of the methyl radical
International Journal of Quantum Chemistry·2005· 3 citedOpen Access
Coupled cluster calculations of equilibrium geometries, harmonic vibrational frequencies and the barrier height of ethane
Journal of Molecular Structure THEOCHEM·2002· 7 cited
Diversity and Coverage of Structural Sublibraries Selected Using the SAGE and SCA Algorithms
Journal of Chemical Information and Computer Sciences·2001· 21 cited
Ab initio calculations on XFnq (X = I, Xe, Cs, and Ba;n=1, 2, 4, and 6;q=?1, 0, +1, and +2) molecules
International Journal of Quantum Chemistry·2000· 1 cited
Improved AMBER∗ torsional parameters for the N–N rotational barrier in diacylhydrazines
Journal of Molecular Graphics and Modelling·1999· 10 cited
Imaging of the HOMO electron density in Cr(CO)6, Mo(CO)6 and W(CO)6 by electron momentum spectroscopy: a comparison with Hartree-Fock and DFT calculations
Chemical Physics·1997· 41 cited
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Frequent Co-authors

Ernest R. Davidson(13), Shridhar R. Gadre(12), Francisco B. C. Machado(5), Yajing Zheng(3), C.E. Brion(3), Bradley P. Feuston(3), Joseph Culberson(3), Bryan Kraker(3), Simon K. Kearsley(3), Charlotte Froese Fischer(2), Glenn A. Hofmann(2), Zining Wu(2), Xuan Hong(2), Kathryn L. Kunze(2), E. Clementi(2), M. Nicole Greenwood(2), Ioana Popa‐Burke(2), Juan I. Luengo(2), Ricardo Macarrón(2), Charles H. Reynolds(2)