Using PC clusters to evaluate the transferability of molecular mechanics force fields for proteins. - Asim Okur; Bentley Strockbine; Viktor Hornak; Carlos Simmerling (J. Comput. Chem., 2003)

Molecular mechanics parameters for the FapydG DNA lesion. - Kun Song; Viktor Hornak; Carlos De Los Santos; Arthur P. Grollman; Carlos Simmerling (J. Comput. Chem., 2008)

Comparison of Random Forest and Pipeline Pilot Naïve Bayes in Prospective QSAR Predictions. - Bin Chen; Robert P. Sheridan; Viktor Hornak; Johannes H. Voigt (J. Chem. Inf. Model., 2012)

Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules. - Callum J. Dickson; Viktor Hornak; Dallas Bednarczyk; José S. Duca (J. Chem. Inf. Model., 2019)

Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot Spots. - Callum J. Dickson; Viktor Hornak; José S. Duca (J. Chem. Inf. Model., 2021)

Leveraging Advanced In Silico Techniques in Early Drug Discovery: A Study of Potent Small-Molecule YAP-TEAD PPI Disruptors. - Ernest Awoonor-Williams; Callum J. Dickson; Pascal Furet; Andrei A. Golosov; Viktor Hornak (J. Chem. Inf. Model., 2023)

Benchmarking In Silico Tools for Cysteine pKa Prediction. - Ernest Awoonor-Williams; Andrei A. Golosov; Viktor Hornak (J. Chem. Inf. Model., 2023)

Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design. - Aaron D. Danilack; Callum J. Dickson; Cihan Soylu; Mike Fortunato; Stephane Rodde; Hagen Münkler; Viktor Hornak; José S. Duca (J. Comput. Aided Mol. Des., 2024)

CovCysPredictor: Predicting Selective Covalently Modifiable Cysteines Using Protein Structure and Interpretable Machine Learning. - Bryn Marie Reimer; Ernest Awoonor-Williams; Andrei A. Golosov; Viktor Hornak (J. Chem. Inf. Model., 2025)