A Comprehensive Docking Study on the Selectivity of Binding of Aromatic Compounds to Proteins. - Csaba Hetényi; Uko Maran; Mati Karelson (J. Chem. Inf. Comput. Sci., 2003)

Structure-based calculation of drug efficiency indices. - Csaba Hetényi; Uko Maran; Alfonso T. García-Sosa; Mati Karelson (Bioinform., 2007)

Drug efficiency indices for improvement of molecular docking scoring functions. - Alfonso T. García-Sosa; Csaba Hetényi; Uko Maran (J. Comput. Chem., 2010)

DrugLogit: Logistic Discrimination between Drugs and Nondrugs Including Disease-Specificity by Assigning Probabilities Based on Molecular Properties. - Alfonso T. García-Sosa; Mare Oja; Csaba Hetényi; Uko Maran (J. Chem. Inf. Model., 2012)

Contribution of 2D and 3D Structural Features of Drug Molecules in the Prediction of Drug Profile Matching. - Ágnes Peragovics; Zoltán Simon; Ildikó Brandhuber; Balázs Jelinek; Péter Hári; Csaba Hetényi; Pál Czobor; András Málnási-Csizmadia (J. Chem. Inf. Model., 2012)

Drug Effect Prediction by Polypharmacology-Based Interaction Profiling. - Zoltán Simon; Ágnes Peragovics; Margit Vigh-Smeller; Gábor Csukly; László Tombor; Zhenhui Yang; Gergely Zahoránszky-Köhalmi; László Végner; Balázs Jelinek; Péter Hári; Csaba Hetényi; István Bitter; et al. (J. Chem. Inf. Model., 2012)

Mobility-based prediction of hydration structures of protein surfaces. - Norbert Jeszenoi; István Horváth; Mónika Bálint; David van der Spoel; Csaba Hetényi (Bioinform., 2015)

Exploration of Interfacial Hydration Networks of Target-Ligand Complexes. - Norbert Jeszenoi; Mónika Bálint; István Horváth; David van der Spoel; Csaba Hetényi (J. Chem. Inf. Model., 2016)

Systematic exploration of multiple drug binding sites. - Mónika Bálint; Norbert Jeszenoi; István Horváth; David van der Spoel; Csaba Hetényi (J. Cheminformatics, 2017)

Determination of Ligand Binding Modes in Hydrated Viral Ion Channels to Foster Drug Design and Repositioning. - Balázs Zoltán Zsidó; Rita Börzsei; Viktor Szél; Csaba Hetényi (J. Chem. Inf. Model., 2021)

Effect of Water Networks On Ligand Binding: Computational Predictions vs Experiments. - Tibor Viktor Szalai; Dávid Bajusz; Rita Börzsei; Balázs Zoltán Zsidó; Janez Ilas; György G. Ferenczy; Csaba Hetényi; György M. Keserü (J. Chem. Inf. Model., 2024)

Enthalpic Classification of Water Molecules in Target-Ligand Binding. - Viktor Szél; Balázs Zoltán Zsidó; Csaba Hetényi (J. Chem. Inf. Model., 2024)