Structural Properties of Non-Traditional Drug Targets Present New Challenges for Virtual Screening. - Ragul Gowthaman; Eric J. Deeds; John Karanicolas (J. Chem. Inf. Model., 2013)

Druggable Protein Interaction Sites Are More Predisposed to Surface Pocket Formation than the Rest of the Protein Surface. - David K. Johnson 001; John Karanicolas (PLoS Comput. Biol., 2013)

Selectivity by Small-Molecule Inhibitors of Protein Interactions Can Be Driven by Protein Surface Fluctuations. - David K. Johnson 001; John Karanicolas (PLoS Comput. Biol., 2015)

Ultra-High-Throughput Structure-Based Virtual Screening for Small-Molecule Inhibitors of Protein-Protein Interactions. - David K. Johnson 001; John Karanicolas (J. Chem. Inf. Model., 2016)

"Solvent hydrogen-bond occlusion": A new model of polar desolvation for biomolecular energetics. - Andrea Bazzoli; John Karanicolas (J. Comput. Chem., 2017)

Optimal allosteric stabilization sites using contact stabilization analysis. - Alex Dickson; Christopher T. Bailey; John Karanicolas (J. Comput. Chem., 2017)

A Numerical Transform of Random Forest Regressors corrects Systematically-Biased Predictions. - Shipra Malhotra; John Karanicolas (CoRR, 2020)

Efficient Hit-to-Lead Searching of Kinase Inhibitor Chemical Space via Computational Fragment Merging. - Grigorii V. Andrianov; Wern Juin Gabriel Ong; Ilya Serebriiskii; John Karanicolas (J. Chem. Inf. Model., 2021)

Rationalizing PROTAC-Mediated Ternary Complex Formation Using Rosetta. - Nan Bai; Sven A. Miller; Grigorii V. Andrianov; Max Yates; Palani Kirubakaran; John Karanicolas (J. Chem. Inf. Model., 2021)