José S. Duca

Publication Activity (10 Years)

Years Active: 1999-2024
Publications (10 Years): 6

Top Topics

Signal Transduction

Exponential Distributions

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Publications

Aaron D. Danilack, Callum J. Dickson, Cihan Soylu, Mike Fortunato, Stephane Rodde, Hagen Munkler, Viktor Hornak, José S. Duca
Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design. J. Comput. Aided Mol. Des. 38 (1) (2024)
Callum J. Dickson, Viktor Hornak, José S. Duca
Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot Spots. J. Chem. Inf. Model. 61 (12) (2021)
Callum J. Dickson, Camilo Velez-Vega, José S. Duca
Revealing Molecular Determinants of hERG Blocker and Activator Binding. J. Chem. Inf. Model. 60 (1) (2020)
Callum J. Dickson, Viktor Hornak, Dallas Bednarczyk, José S. Duca
Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules. J. Chem. Inf. Model. 59 (1) (2019)
José Jiménez, Davide Sabbadin, Alberto Cuzzolin, Gerard Martínez-Rosell, Jacob Gora, John Manchester, José S. Duca, Gianni De Fabritiis
PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks. J. Chem. Inf. Model. 59 (3) (2019)
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
Collaborating to improve the use of free-energy and other quantitative methods in drug discovery. J. Comput. Aided Mol. Des. 30 (12) (2016)
Camilo Velez-Vega, Daniel J. J. McKay, Vibhas Aravamuthan, Robert Pearlstein, José S. Duca
Time-Averaged Distributions of Solute and Solvent Motions: Exploring Proton Wires of GFP and PfM2DH. J. Chem. Inf. Model. 54 (12) (2014)
Eric J. Martin, Peter Ertl, Peter Hunt, José S. Duca, Richard Lewis
Gazing into the crystal ball; the future of computer-aided drug design. J. Comput. Aided Mol. Des. 26 (1) (2012)
Johannes H. Voigt, Carl Elkin, Vincent S. Madison, José S. Duca
Cross-Docking of Inhibitors into CDK2 Structures. 2. J. Chem. Inf. Model. 48 (3) (2008)
Charles A. Lesburg, José S. Duca
: a web application for searching the Protein Data Bank, organizing results, and receiving automatic email alerts. Nucleic Acids Res. 36 (Web-Server-Issue) (2008)
José S. Duca, Vincent S. Madison, Johannes H. Voigt
Cross-Docking of Inhibitors into CDK2 Structures. 1. J. Chem. Inf. Model. 48 (3) (2008)
Craig L. Senese, José S. Duca, Dahua Pan, Anton J. Hopfinger, Yufeng J. Tseng
4D-Fingerprints, Universal QSAR and QSPR Descriptors. J. Chem. Inf. Model. 44 (5) (2004)
José S. Duca, Anton J. Hopfinger
Estimation of Molecular Similarity Based on 4D-QSAR Analysis: Formalism and Validation. J. Chem. Inf. Comput. Sci. 41 (5) (2001)
Anton J. Hopfinger, Andrea Reaka, Prabha Venkatarangan, José S. Duca, Shen Wang
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. 39 (6) (1999)