José S. Duca

According to our database, José S. Duca authored at least 14 papers between 1999 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

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 Munkler, Viktor Hornak, José S. Duca

J. Comput. Aided Mol. Des., December, 2024

2021

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

2020

Revealing Molecular Determinants of hERG Blocker and Activator Binding.

Callum J. Dickson, Camilo Velez-Vega, José S. Duca

J. Chem. Inf. Model., 2020

2019

PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks.

José Jiménez, Davide Sabbadin, Alberto Cuzzolin, Gerard Martínez-Rosell, Jacob Gora, John Manchester, José S. Duca, Gianni De Fabritiis

J. Chem. Inf. Model., 2019

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

2016

Collaborating to improve the use of free-energy and other quantitative methods in drug discovery.

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

J. Comput. Aided Mol. Des., 2016

2014

Time-Averaged Distributions of Solute and Solvent Motions: Exploring Proton Wires of GFP and PfM2DH.

Camilo Velez-Vega, Daniel J. J. McKay, Vibhas Aravamuthan, Robert Pearlstein, José S. Duca

J. Chem. Inf. Model., 2014

2012

Gazing into the crystal ball; the future of computer-aided drug design.

Eric J. Martin, Peter Ertl, Peter Hunt, José S. Duca, Richard Lewis

J. Comput. Aided Mol. Des., 2012

2008

<i>soaPDB</i>: a web application for searching the Protein Data Bank, organizing results, and receiving automatic email alerts.

Charles A. Lesburg, José S. Duca

Nucleic Acids Res., 2008

Cross-Docking of Inhibitors into CDK2 Structures. 2.

Johannes H. Voigt, Carl Elkin, Vincent S. Madison, José S. Duca

J. Chem. Inf. Model., 2008

Cross-Docking of Inhibitors into CDK2 Structures. 1.

José S. Duca, Vincent S. Madison, Johannes H. Voigt

J. Chem. Inf. Model., 2008

2004

4D-Fingerprints, Universal QSAR and QSPR Descriptors.

Craig L. Senese, José S. Duca, Dahua Pan, Anton J. Hopfinger, Yufeng J. Tseng

J. Chem. Inf. Model., 2004

2001

Estimation of Molecular Similarity Based on 4D-QSAR Analysis: Formalism and Validation.

José S. Duca, Anton J. Hopfinger

J. Chem. Inf. Comput. Sci., 2001

1999

Construction of a Virtual High Throughput Screen by 4D-QSAR Analysis: Application to a Combinatorial Library of Glucose Inhibitors of Glycogen Phosphorylase b.

Anton J. Hopfinger, Andrea Reaka, Prabha Venkatarangan, José S. Duca, Shen Wang

J. Chem. Inf. Comput. Sci., 1999