ZINC - A Free Database of Commercially Available Compounds for Virtual Screening. - John J. Irwin; Brian K. Shoichet (J. Chem. Inf. Model., 2005)

Quantifying the Relationships among Drug Classes. - Jérôme Hert; Michael J. Keiser; John J. Irwin; Tudor I. Oprea; Brian K. Shoichet (J. Chem. Inf. Model., 2008)

Molecular Docking Screens Using Comparative Models of Proteins. - Hao Fan 002; John J. Irwin; Benjamin M. Webb; Gerhard Klebe; Brian K. Shoichet; Andrej Sali (J. Chem. Inf. Model., 2009)

Rapid Context-Dependent Ligand Desolvation in Molecular Docking. - Michael M. Mysinger; Brian K. Shoichet (J. Chem. Inf. Model., 2010)

Statistical Potential for Modeling and Ranking of Protein-Ligand Interactions. - Hao Fan 002; Dina Schneidman-Duhovny; John J. Irwin; Guang Qiang Dong; Brian K. Shoichet; Andrej Sali (J. Chem. Inf. Model., 2011)

Prediction of Substrates for Glutathione Transferases by Covalent Docking. - Guang Qiang Dong; Sara Calhoun; Hao Fan 002; Chakrapani Kalyanaraman; Megan C. Branch; Susan T. Mashiyama; Nir London; Matthew P. Jacobson; Patricia C. Babbitt; Brian K. Shoichet; Richard N. Armstrong; Andrej Sali (J. Chem. Inf. Model., 2014)

Allosteric ligands for the pharmacologically dark receptors GPR68 and GPR65. - Xi-Ping Huang; Joel Karpiak; Wesley K. Kroeze; Hu Zhu; Xin Chen 042; Sheryl S. Moy; Kara A. Saddoris; Viktoriya D. Nikolova; Martilias S. Farrell; Sheng Wang; Thomas J. Mangano; Deepak A. Deshpande; et al. (Nat., 2015)

Structure-based discovery of opioid analgesics with reduced side effects. - Aashish Manglik; Henry Lin; Dipendra K. Aryal; John D. McCorvy; Daniela Dengler; Gregory Corder; Anat Levit; Ralf C. Kling; Viachaslau Bernat; Harald Hübner; Xi-Ping Huang; Maria F. Sassano; et al. (Nat., 2016)

Ligand Strain Energy in Large Library Docking. - Shuo Gu; Matthew S. Smith; Ying Yang; John J. Irwin; Brian K. Shoichet (J. Chem. Inf. Model., 2021)

Property-Unmatched Decoys in Docking Benchmarks. - Reed M. Stein; Ying Yang; Trent E. Balius; Matt J. O'Meara; Jiankun Lyu; Jennifer Young; Khanh G. Tang; Brian K. Shoichet; John J. Irwin (J. Chem. Inf. Model., 2021)

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)

A Database for Large-Scale Docking and Experimental Results. - Brendan W. Hall; Tia A. Tummino; Khanh G. Tang; Olivier Mailhot; Mar Castanon; John J. Irwin; Brian K. Shoichet (J. Chem. Inf. Model., 2025)