José S. Duca

According to our database1, José S. Duca authored at least 14 papers between 1999 and 2024.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

Legend:

Book 
In proceedings 
Article 
PhD thesis 
Dataset
Other 

Links

On csauthors.net:

Bibliography

2024
Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design.
J. Comput. Aided Mol. Des., December, 2024

2021
Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot Spots.
J. Chem. Inf. Model., 2021

2020
Revealing Molecular Determinants of hERG Blocker and Activator Binding.
J. Chem. Inf. Model., 2020

2019
PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks.
J. Chem. Inf. Model., 2019

Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules.
J. Chem. Inf. Model., 2019

2016
Collaborating to improve the use of free-energy and other quantitative methods in drug discovery.
J. Comput. Aided Mol. Des., 2016

2014
Time-Averaged Distributions of Solute and Solvent Motions: Exploring Proton Wires of GFP and PfM2DH.
J. Chem. Inf. Model., 2014

2012
Gazing into the crystal ball; the future of computer-aided drug design.
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.
Nucleic Acids Res., 2008

Cross-Docking of Inhibitors into CDK2 Structures. 2.
J. Chem. Inf. Model., 2008

Cross-Docking of Inhibitors into CDK2 Structures. 1.
J. Chem. Inf. Model., 2008

2004
4D-Fingerprints, Universal QSAR and QSPR Descriptors.
J. Chem. Inf. Model., 2004

2001
Estimation of Molecular Similarity Based on 4D-QSAR Analysis: Formalism and Validation.
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.
J. Chem. Inf. Comput. Sci., 1999


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