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Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot Spots.

C. Dickson, V. Hornak, and J. Duca. J. Chem. Inf. Model., 61 (12): 5923-5930 (2021)

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Humberto Jorge José

Brigitte Duca

Nadine José Gonzalez

Dirk Ducar

Benoit Ducarouge

Other publications of authors with the same name

4D-Fingerprints, Universal QSAR and QSPR Descriptors.C. Senese, J. Duca, D. Pan, A. Hopfinger, and Y. Tseng. Journal of Chemical Information and Modeling, 44 (5): 1526-1539 (2004)Cross-Docking of Inhibitors into CDK2 Structures. 2.J. Voigt, C. Elkin, V. Madison, and J. Duca. J. Chem. Inf. Model., 48 (3): 669-678 (2008)Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design.A. Danilack, C. Dickson, C. Soylu, M. Fortunato, S. Rodde, H. Munkler, V. Hornak, and J. Duca. J. Comput. Aided Mol. Des., 38 (1): 21 (December 2024)Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules.C. Dickson, V. Hornak, D. Bednarczyk, and J. Duca. J. Chem. Inf. Model., 59 (1): 236-244 (2019)PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks.J. Jiménez, D. Sabbadin, A. Cuzzolin, G. Martínez-Rosell, J. Gora, J. Manchester, J. Duca, and G. Fabritiis. J. Chem. Inf. Model., 59 (3): 1172-1181 (2019)Collaborating to improve the use of free-energy and other quantitative methods in drug discovery.B. Sherborne, V. Shanmugasundaram, A. Cheng, C. Christ, R. DesJarlais, J. Duca, R. Lewis, D. Loughney, E. Manas, G. McGaughey and 2 other author(s). J. Comput. Aided Mol. Des., 30 (12): 1139-1141 (2016)Cross-Docking of Inhibitors into CDK2 Structures. 1.J. Duca, V. Madison, and J. Voigt. Journal of Chemical Information and Modeling, 48 (3): 659-668 (2008)Gazing into the crystal ball; the future of computer-aided drug design.E. Martin, P. Ertl, P. Hunt, J. Duca, and R. Lewis. J. Comput. Aided Mol. Des., 26 (1): 77-79 (2012)Revealing Molecular Determinants of hERG Blocker and Activator Binding.C. Dickson, C. Velez-Vega, and J. Duca. J. Chem. Inf. Model., 60 (1): 192-203 (2020)Estimation of Molecular Similarity Based on 4D-QSAR Analysis: Formalism and Validation.J. Duca, and A. Hopfinger. Journal of Chemical Information and Computer Sciences, 41 (5): 1367-1387 (2001)

BibSonomy

Disambiguation of "Duca, José S."

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Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot Spots.

Please choose a person to relate this publication to

Humberto Jorge José

Brigitte Duca

Nadine José Gonzalez

Dirk Ducar

Benoit Ducarouge

Other publications of authors with the same name

Disambiguation

BibSonomy

Disambiguation of "Duca, José S."

copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot Spots.

Please choose a person to relate this publication to

Humberto Jorge José

Brigitte Duca

Nadine José Gonzalez

Dirk Ducar

Benoit Ducarouge

Other publications of authors with the same name

Disambiguation

copy delete add this publication to your clipboard
community post
history of this post
URL
DOI
BibTeX
EndNote
APA
Chicago
DIN 1505
Harvard
MSOffice XML

Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot Spots.