José S. Duca - researchr alias

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Viewing Publication 1 - 11 from 11

2021

Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot SpotsCallum J. Dickson, Viktor Hornak, José S. Duca. jcisd, 61(12):5923-5930, 2021. [doi]

2020

Revealing Molecular Determinants of hERG Blocker and Activator BindingCallum J. Dickson, Camilo Velez-Vega, José S. Duca. jcisd, 60(1):192-203, 2020. [doi]

2019

PathwayMap: Molecular Pathway Association with Self-Normalizing Neural NetworksJosé Jiménez, Davide Sabbadin, Alberto Cuzzolin, Gerard Martínez-Rosell, Jacob Gora, John Manchester, José S. Duca, Gianni De Fabritiis. jcisd, 59(3):1172-1181, 2019. [doi]

2016

Collaborating to improve the use of free-energy and other quantitative methods in drug discoveryBradley Sherborne, Veerabahu Shanmugasundaram, Alan C. Cheng, Clara D. Christ, Renee L. DesJarlais, José S. Duca, Richard Lewis, Deborah A. Loughney, Eric S. Manas, Georgia B. McGaughey, Catherine E. Peishoff, Herman van Vlijmen. jcamd, 30(12):1139-1141, 2016. [doi]

2014

Time-Averaged Distributions of Solute and Solvent Motions: Exploring Proton Wires of GFP and PfM2DHCamilo Velez-Vega, Daniel J. J. McKay, Vibhas Aravamuthan, Robert Pearlstein, José S. Duca. jcisd, 54(12):3344-3361, 2014. [doi]

2012

Gazing into the crystal ball; the future of computer-aided drug designEric Martin, Peter Ertl, Peter Hunt, José S. Duca, Richard Lewis. jcamd, 26(1):77-79, 2012. [doi]

2008

Cross-Docking of Inhibitors into CDK2 Structures. 1José S. Duca, Vincent S. Madison, Johannes H. Voigt. jcisd, 48(3):659-668, 2008. [doi]

Cross-Docking of Inhibitors into CDK2 Structures. 2Johannes H. Voigt, Carl Elkin, Vincent S. Madison, José S. Duca. jcisd, 48(3):669-678, 2008. [doi]

2004

4D-Fingerprints, Universal QSAR and QSPR DescriptorsCraig L. Senese, José S. Duca, Dahua Pan, Anton J. Hopfinger, Yufeng Tseng. jcisd, 44(5):1526-1539, 2004. [doi]

2001

Estimation of Molecular Similarity Based on 4D-QSAR Analysis: Formalism and ValidationJosé S. Duca, Anton J. Hopfinger. jcisd, 41(5):1367-1387, 2001. [doi]

1999

Construction of a Virtual High Throughput Screen by 4D-QSAR Analysis: Application to a Combinatorial Library of Glucose Inhibitors of Glycogen Phosphorylase bAnton J. Hopfinger, Andrea Reaka, Prabha Venkatarangan, José S. Duca, Shen Wang. jcisd, 39(6):1151-1160, 1999. [doi]

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