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José S. Duca
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2020 – today
- 2024
- [j14]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): 21 (2024) - 2021
- [j13]Callum J. Dickson
Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot Spots. J. Chem. Inf. Model. 61(12): 5923-5930 (2021) - 2020
- [j12]Callum J. Dickson
Revealing Molecular Determinants of hERG Blocker and Activator Binding. J. Chem. Inf. Model. 60(1): 192-203 (2020)
2010 – 2019
- 2019
- [j11]Callum J. Dickson
Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules. J. Chem. Inf. Model. 59(1): 236-244 (2019) - [j10]José Jiménez
PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks. J. Chem. Inf. Model. 59(3): 1172-1181 (2019) - 2016
- [j9]Bradley Sherborne, Veerabahu Shanmugasundaram
Collaborating to improve the use of free-energy and other quantitative methods in drug discovery. J. Comput. Aided Mol. Des. 30(12): 1139-1141 (2016) - 2014
- [j8]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): 3344-3361 (2014) - 2012
- [j7]Eric J. Martin, Peter Ertl
Gazing into the crystal ball; the future of computer-aided drug design. J. Comput. Aided Mol. Des. 26(1): 77-79 (2012)
2000 – 2009
- 2008
- [j6]José S. Duca, Vincent S. Madison, Johannes H. Voigt:
Cross-Docking of Inhibitors into CDK2 Structures. 1. J. Chem. Inf. Model. 48(3): 659-668 (2008) - [j5]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): 669-678 (2008) - [j4]Charles A. Lesburg, José S. Duca:
soaPDB: a web application for searching the Protein Data Bank, organizing results, and receiving automatic email alerts. Nucleic Acids Res. 36(Web-Server-Issue): 252-254 (2008) - 2004
- [j3]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): 1526-1539 (2004) - 2001
- [j2]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): 1367-1387 (2001)
1990 – 1999
- 1999
- [j1]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): 1151-1160 (1999)
Coauthor Index
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