Docking and Scoring with Target-Specific Pose Classifier Succeeds in Native-Like Pose Identification But Not Binding Affinity Prediction in the CSAR 2014 Benchmark Exercise. - Regina Politi; Marino Convertino; Konstantin I. Popov; Nikolay V. Dokholyan; Alexander Tropsha (J. Chem. Inf. Model., 2016)

Conformational ensemble of native α-synuclein in solution as determined by short-distance crosslinking constraint-guided discrete molecular dynamics simulations. - Nicholas I. Brodie; Konstantin I. Popov; Evgeniy V. Petrotchenko; Nikolay V. Dokholyan; Christoph H. Borchers (PLoS Comput. Biol., 2019)

Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search. - Kathryn E. Kirchoff; James Wellnitz; Joshua E. Hochuli; Travis Maxfield; Konstantin I. Popov; Shawn M. Gomez; Alexander Tropsha (ECIR (2), 2024)

BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening. - Michael Brocidiacono; Paul G. Francoeur; Rishal Aggarwal; Konstantin I. Popov; David Ryan Koes; Alexander Tropsha (J. Chem. Inf. Model., 2024)

STOPLIGHT: A Hit Scoring Calculator. - James Wellnitz; Holli-Joi Martin; Mohammad Anwar Hossain 002; Marielle Rath; Colton Fox; Konstantin I. Popov; Timothy M. Willson; Eugene N. Muratov; Alexander Tropsha (J. Chem. Inf. Model., 2024)