DockOpt: A Tool for Automatic Optimization of Docking Models. - Ian S. Knight; Olivier Mailhot; Khanh G. Tang; John J. Irwin (J. Chem. Inf. Model., 2024)

Docking for Molecules That Bind in a Symmetric Stack with SymDOCK. - Matthew S. Smith; Ian S. Knight; Rian C. Kormos; Joseph G. Pepe; Peter Kunach; Marc I. Diamond; Sarah H. Shahmoradian; John J. Irwin; William F. Degrado; Brian K. Shoichet (J. Chem. Inf. Model., 2024)

Data Leakage and Redundancy in the LIT-PCBA Benchmark. - Amber Huang; Ian S. Knight; Slava Naprienko (CoRR, 2025)