Viktor Horn̆ák

Novartis (Switzerland) — Switzerland

Biochemistry, Genetics and Molecular Biology · Life Sciences

37h-index10.9kcitations68works3.72yr avg
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Research Topics

Protein Structure and Dynamics(22), Computational Drug Discovery Methods(12), Receptor Mechanisms and Signaling(11), Enzyme Structure and Function(10), DNA and Nucleic Acid Chemistry(9)

Publications68 total

Discovery of EGT710, an Oral Nonpeptidomimetic Reversible Covalent SARS-CoV-2 Main Protease Inhibitor
Journal of Medicinal Chemistry·2026
CovCysPredictor: Predicting Selective Covalently Modifiable Cysteines Using Protein Structure and Interpretable Machine Learning
Journal of Chemical Information and Modeling·2025· 8 cited
Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design
Journal of Computer-Aided Molecular Design·2024· 3 cited
Activation of human STING by a molecular glue-like compound
Nature Chemical Biology·2023· 60 citedOpen Access
Leveraging Advanced In Silico Techniques in Early Drug Discovery: A Study of Potent Small-Molecule YAP-TEAD PPI Disruptors
Journal of Chemical Information and Modeling·2023· 11 cited
Benchmarking <i>In Silico</i> Tools for Cysteine p <i>K</i> <sub>a</sub> Prediction
Journal of Chemical Information and Modeling·2023· 25 cited
Benchmarking in silico Tools for Cysteine pKa Prediction
2023· 1 citedOpen Access
Molecular Insights into the Binding Interaction of the First Class of Potent Small Molecules Disrupting the YAP-TEAD Protein-Protein Interaction
2023Open Access
Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics
Journal of Chemical Theory and Computation·2022· 38 citedOpen Access
Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot Spots
Journal of Chemical Information and Modeling·2021· 12 cited
Combined free energy calculation and machine learning methods for understanding ligand unbinding kinetics
2021· 3 citedOpen Access
Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach
Journal of Medicinal Chemistry·2020· 22 citedOpen Access
Author Correction: Structural basis of indisulam-mediated RBM39 recruitment to DCAF15 E3 ligase complex
Nature Chemical Biology·2020· 3 citedOpen Access
Structural basis of indisulam-mediated RBM39 recruitment to DCAF15 E3 ligase complex
Nature Chemical Biology·2019· 244 cited
Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening
PLoS ONE·2019· 257 citedOpen Access
The structural basis of Indisulam-mediated recruitment of RBM39 to the DCAF15-DDB1-DDA1 E3 ligase complex
2019· 3 cited
Train CNN model using Gnina v1
2019Open Access
Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening
2019· 3 citedOpen Access
Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening
2019· 52 citedOpen Access
Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules
Journal of Chemical Information and Modeling·2018· 42 cited
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Frequent Co-authors

Carlos Simmerling(19), Callum J. Dickson(10), Asim Okur(8), José S. Duca(7), Steven O. Smith(7), Markus Eilers(6), Shivani Ahuja(4), Mordechai Sheves(4), Lauren Wickstrom(4), Robert A. Pearlstein(4), Ping Liu(4), Jianmei Pang(4), Ravi P. Nargund(4), Amiram Hirshfeld(3), Philip J. Reeves(3), Melinda Layten(3), Kun Song(3), Daniel R. Roe(3), Xiaolin Cheng(3), Ying‐Duo Gao(3)