Comparison of Topological, Shape, and Docking Methods in Virtual Screening. - Georgia B. McGaughey; Robert P. Sheridan; Christopher I. Bayly; J. Christopher Culberson; Constantine Kreatsoulas; Stacey Lindsley; Vladimir N. Maiorov; Jean-François Truchon; Wendy D. Cornell (J. Chem. Inf. Model., 2007)

Scaffold-Based Analytics: Enabling Hit-to-Lead Decisions by Visualizing Chemical Series Linked across Large Datasets. - Deepak Bandyopadhyay; Constantine Kreatsoulas; Pat G. Brady; Joseph Boyer; Zangdong He; Genaro Scavello; Tyler Peryea; Ajit Jadhav; Dac-Trung Nguyen; Rajarshi Guha (J. Chem. Inf. Model., 2019)

Meta-Learning Initializations for Low-Resource Drug Discovery. - Cuong Q. Nguyen; Constantine Kreatsoulas; Kim M. Branson (CoRR, 2020)