Konstantin I. Popov

University of North Carolina at Chapel Hill — United States

Computer Science · Physical Sciences

15h-index775citations60works2.82yr avg
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Research Topics

Computational Drug Discovery Methods(21), Protein Structure and Dynamics(11), Enzyme Structure and Function(10), Machine Learning in Materials Science(7), Spectroscopy Techniques in Biomedical and Chemical Research(6)

Publications60 total

Expansion of DNA-Encoded Library Hits Using Generative Chemistry and Ultra-Large Compound Catalogs
2025Open Access
HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra‐large chemical libraries
UNC Libraries·2025Open Access
A Hit Prioritization Strategy for Compound Library Screening Using LiP-MS and Molecular Dynamics Simulations Applied to KRas G12D Inhibitors
2025· 1 citedOpen Access
Characterization of the KRas G12D-inhibitor interactions by HDX-MS and molecular dynamics simulations
2025Open Access
Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web Tool for Triaging Compounds with Undesired Pharmacokinetics Profiles
UNC Libraries·2025Open Access
Open-Source DNA-Encoded Library informatics Package for Design, Decoding, and Analysis: DELi
2025· 2 citedOpen Access
Development of a Second-Generation, <i>In Vivo</i> Chemical Probe for PIKfyve
Journal of Medicinal Chemistry·2025· 4 citedOpen Access
Characterization of the KRas G12D-inhibitor interactions by differential HDX-MS and molecular dynamics simulations
Computational and Structural Biotechnology Journal·2025· 1 citedOpen Access
Development of a Second-Generation, In Vivo Chemical Probe for PIKfyve
2024Open Access
Structure Activity of β-Amidomethyl Vinyl Sulfones as Covalent Inhibitors of <i>Chikungunya</i> nsP2 Cysteine Protease with Anti-alphavirus Activity
2024· 2 citedOpen Access
STOPLIGHT: A Hit Scoring Calculator
Journal of Chemical Information and Modeling·2024· 7 cited
Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web Tool for Triaging Compounds with Undesired Pharmacokinetics Profiles
Journal of Medicinal Chemistry·2024· 23 cited
An Improved Metric and Benchmark for Assessing the Performance of Virtual Screening Models.
PubMed·2024· 1 citedOpen Access
Synthesis of 5-Benzylamino and 5-Alkylamino-Substituted Pyrimido[4,5-c]quinoline Derivatives as CSNK2A Inhibitors with Antiviral Activity
UNC Libraries·2024Open Access
Synthesis of 5-Benzylamino and 5-Alkylamino-Substituted Pyrimido[4,5-c]quinoline Derivatives as CSNK2A Inhibitors with Antiviral Activity
Pharmaceuticals·2024· 4 citedOpen Access
Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search
arXiv (Cornell University)·2024Open Access
Synthesis of 5-Benzylamino and 5-Alkylamino-substituted Pyrimido[4,5-c]quinoline Derivatives as CSNK2A Inhibitors with Antiviral Activity
2024· 1 citedOpen Access
Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search
Lecture notes in computer science·2024· 5 citedOpen Access
BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening
Journal of Chemical Information and Modeling·2023· 12 cited
BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening
2023· 1 citedOpen Access
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Frequent Co-authors

Alexander Tropsha(18), Nikolay V. Dokholyan(13), James Wellnitz(10), Evgeniy V. Petrotchenko(7), Christoph H. Borchers(7), Eugene Muratov(7), Michael Brocidiacono(7), Timothy M. Willson(7), Nathaniel J. Moorman(6), Holli‐Joi Martin(6), David Ryan Koes(6), Cleber C. Melo‐Filho(5), Travis Maxfield(5), Lora Ramunno(4), Zoe L. Sessions(4), Marielle Rath(4), Paul Francoeur(4), Rishal Aggarwal(4), Brandon Novy(4), Nicholas I. Brodie(3)