José S. Duca

13 papers Journal 13
YearRankTypeTitle / Venue / Authors
2024 J jnl
Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design.
J. Comput. Aided Mol. Des.
Aaron D. Danilack, Callum J. Dickson, Cihan Soylu, Mike Fortunato, Stephane Rodde, Hagen Münkler, Viktor Hornak, José S. Duca
2021 J jnl
Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot Spots.
J. Chem. Inf. Model.
Callum J. Dickson, Viktor Hornak, José S. Duca
2020 J jnl
Revealing Molecular Determinants of hERG Blocker and Activator Binding.
J. Chem. Inf. Model.
Callum J. Dickson, Camilo Velez-Vega, José S. Duca
2019 J jnl
PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks.
J. Chem. Inf. Model.
José Jiménez, Davide Sabbadin, Alberto Cuzzolin, Gerard Martínez-Rosell, Jacob Gora, John Manchester, José S. Duca, Gianni De Fabritiis
2019 J jnl
Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules.
J. Chem. Inf. Model.
Callum J. Dickson, Viktor Hornak, Dallas Bednarczyk, José S. Duca
2016 J jnl
Collaborating to improve the use of free-energy and other quantitative methods in drug discovery.
J. Comput. Aided Mol. Des.
Bradley Sherborne, Veerabahu Shanmugasundaram, Alan C. Cheng, Clara D. Christ, Renee L. DesJarlais, José S. Duca, Richard A. Lewis, Deborah A. Loughney, Eric S. Manas, Georgia B. McGaughey, Catherine E. Peishoff, Herman van Vlijmen
2014 J jnl
Time-Averaged Distributions of Solute and Solvent Motions: Exploring Proton Wires of GFP and PfM2DH.
J. Chem. Inf. Model.
Camilo Velez-Vega, Daniel J. J. McKay, Vibhas Aravamuthan, Robert Pearlstein, José S. Duca
2012 J jnl
Gazing into the crystal ball; the future of computer-aided drug design.
J. Comput. Aided Mol. Des.
Eric J. Martin, Peter Ertl, Peter Hunt, José S. Duca, Richard Lewis
2008 J jnl
Cross-Docking of Inhibitors into CDK2 Structures. 1.
J. Chem. Inf. Model.
José S. Duca, Vincent S. Madison, Johannes H. Voigt
2008 J jnl
Cross-Docking of Inhibitors into CDK2 Structures. 2.
J. Chem. Inf. Model.
Johannes H. Voigt, Carl Elkin, Vincent S. Madison, José S. Duca
2004 J jnl
4D-Fingerprints, Universal QSAR and QSPR Descriptors.
J. Chem. Inf. Model.
Craig L. Senese, José S. Duca, Dahua Pan, Anton J. Hopfinger, Yufeng J. Tseng
2001 J jnl
Estimation of Molecular Similarity Based on 4D-QSAR Analysis: Formalism and Validation.
J. Chem. Inf. Comput. Sci.
José S. Duca, Anton J. Hopfinger
1999 J jnl
Construction of a Virtual High Throughput Screen by 4D-QSAR Analysis: Application to a Combinatorial Library of Glucose Inhibitors of Glycogen Phosphorylase b.
J. Chem. Inf. Comput. Sci.
Anton J. Hopfinger, Andrea Reaka, Prabha Venkatarangan, José S. Duca, Shen Wang