José S. Duca - Publications, H-index & Citations

José S. Duca

Novartis

30H指数

104论文数

3.4K被引数

收录论文 43

发表时间

Discovery of EGT710; an Oral Nonpeptidomimetic Reversible Covalent SARS-CoV-2 Main Protease Inhibitor EGT710的发现：一种口服非肽类拟似可逆共价SARS-CoV-2主蛋白酶抑制剂

Journal of Medicinal Chemistry

IF6.8

2026-02-09

PREAI

Julien P. N. Papillon; Jun Yuan; Matthew J. Hesse; Lei Zhang; Richard I. Robinson; Nathaniel F. Ware; Viktor Hornak; Rajeshri G. Karki; Tom Kirrane; Keira Garland; Sajan Joseph; Stephanie A. Moquin; Suresh B. Lakshminarayana; Laura Tandeske; Dustin Dovala; Mark Knapp; Elizabeth Ornelas; Daniel Fuller; Pei-i Ho; Xuping Xie; Katarina Vulic; Suzanne M. Skolnik; Jinhai Gao; Mark Zambrowski; Meike Spiess; José S. Duca; Scott A. Busby; Markus Schirle; Michael Robinson; Pei-Yong Shi; Heinz E. Moser; Christopher Sarko; James E. Bradner; Thierry T. Diagana; John A. Tallarico

The current understanding of KRAS oligomerization on membranes KRAS在膜上的寡聚化当前的理解

Current Opinion in Structural Biology

IF7

2025-12-12

OAAI

Nastazia Lesgidou; Michail Papadourakis; Nishita Mandal; Sepehr Dehghani-Ghahnaviyeh; Camilo Velez-Vega; José S. Duca; Zoe Cournia

Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design 丙烯酰胺弹头对半胱氨酸靶标的反应性: 共价抑制剂设计的QM/ML方法

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2024-05-01

PREAI

Danilack, Aaron D.; Dickson, Callum J.; Soylu, Cihan; Fortunato, Mike; Rodde, Stephane; Munkler, Hagen; Hornak, Viktor; Duca, Jose S.

Martini 3 Force Field Parameters for Protein Lipidation Post-Translational Modifications

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-11-29

OAAI

Koukos, Panagiotis I.; Dehghani-Ghahnaviyeh, Sepehr; Velez-Vega, Camilo; Manchester, John; Tieleman, D. Peter; Duca, Jose S.; Souza, Paulo C. T.; Cournia, Zoe

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2021-11-29

PREAI

Dickson, Callum J.; Hornak, Viktor; Duca, Jose S.

Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-04-29

PREAI

Lamprakis, Christos; Andreadelis, Ioannis; Manchester, John; Velez-Vega, Camilo; Duca, Jose S.; Cournia, Zoe

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

CHEMICAL SCIENCE

IF7.4

2021-01-01

OAAI

Pavlova, Anna; Lynch, Diane L.; Daidone, Isabella; Zanetti-Polzi, Laura; Smith, Micholas Dean; Chipot, Chris; Kneller, Daniel W.; Kovalevsky, Andrey; Coates, Leighton; Golosov, Andrei A.; Dickson, Callum J.; Velez-Vega, Camilo; Duca, Jose S.; Vermaas, Josh V.; Pang, Yui Tik; Acharya, Atanu; Parks, Jerry M.; Smith, Jeremy C.; Gumbart, James C.

Revealing Molecular Determinants of hERG Blocker and Activator Binding

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2019-12-27

PREAI

Dickson, Callum J.; Velez-Vega, Camilo; Duca, Jose S.

Rethinking drug design in the artificial intelligence era 人工智能时代的药物设计再思考

NATURE REVIEWS DRUG DISCOVERY

IF101.8

2019-12-04

405

OAAI

Schneider, Petra; Walters, W. Patrick; Plowright, Alleyn T.; Sieroka, Norman; Listgarten, Jennifer; Goodnow, Robert A., Jr.; Fisher, Jasmin; Jansen, Johanna M.; Duca, Jose S.; Rush, Thomas S.; Zentgraf, Matthias; Hill, John Edward; Krutoholow, Elizabeth; Kohler, Matthias; Blaney, Jeff; Funatsu, Kimito; Luebkemann, Chris; Schneider, Gisbert

A small-molecule inhibitor of C5 complement protein

NATURE CHEMICAL BIOLOGY

IF13.7

2019-06-17

PREAI

Jendza, Keith; Kato, Mitsunori; Salcius, Michael; Srinivas, Honnappa; De Erkenez, Andrea; Nguyen, Anh; McLaughlin, Doug; Be, Celine; Wiesmann, Christian; Murphy, Jason; Bolduc, Philippe; Mogi, Muneto; Duca, Jose; Namil, Abdel; Capparelli, Michael; Darsigny, Veronique; Meredith, Erik; Tichkule, Ritesh; Ferrara, Luciana; Heyder, Jessica; Liu, Fang; Horton, Patricia A.; Romanowski, Michael J.; Schirle, Markus; Mainolfi, Nello; Anderson, Karen; Michaud, Gregory A.

PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2018-12-26

PREAI

Jimenez, Jose; Sabbadin, Davide; Cuzzolin, Alberto; Martinez-Rosell, Gerard; Gora, Jacob; Manchester, John; Duca, Jose; De Fabritiis, Gianni

Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2018-12-12

PREAI

Dickson, Callum J.; Hornak, Viktor; Bednarczyk, Dallas; Duca, Jose S.

Addition and Subtraction: Selectivity Design for Type II Maternal Embryonic Leucine Zipper Kinase Inhibitors

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2017-02-24

OAAI

Chen, Xin; Giraldes, John; Sprague, Elizabeth R.; Shakya, Subarna; Chen, Zhuoliang; Wang, Yaping; Joud, Carol; Mathieu, Simon; Chen, Christine Hiu-Tung; Straub, Christopher; Duca, Jose; Hurov, Kristen; Yuan, Yanqiu; Shao, Wenlin; Toure, B. Barry

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

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2016-12-24

PREAI

Sherborne, Bradley; Shanmugasundaram, Veerabahu; Cheng, Alan C.; Christ, Clara D.; DesJarlais, Renee L.; Duca, Jose S.; Lewis, Richard A.; Loughney, Deborah A.; Manas, Eric S.; McGaughey, Georgia B.; Peishoff, Catherine E.; van Vlijmen, Herman

Structure-Kinetic Relationships of Passive Membrane Permeation from Multiscale Modeling

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2016-12-21

107

PREAI

Dickson, Callum J.; Hornak, Viktor; Pearlstein, Robert A.; Duca, Jose S.

Uncoupling the Structure-Activity Relationships of β2 Adrenergic Receptor Ligands from Membrane Binding

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2016-06-07

PREAI

Dickson, Callum J.; Hornak, Viktor; Velez-Vega, Camilo; McKay, Daniel J. J.; Reilly, John; Sandham, David A.; Shaw, Duncan; Fairhurs, Robin A.; Charlton, Steven J.; Sykes, David A.; Pearlstein, Robert A.; Duca, Jose S.

Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2016-05-17

OAAI

Toure, B. Barry; Giraldes, John; Smith, Troy; Sprague, Elizabeth R.; Wang, Yaping; Mathieu, Simon; Chen, Zhuoliang; Mishina, Yuji; Feng, Yun; Yan-Neale, Yan; Shakya, Subarna; Chen, Dongshu; Meyer, Matthew; Puleo, David; Brazell, J. Tres; Straub, Christopher; Sage, David; Wright, Kirk; Yuan, Yanqiu; Chen, Xin; Duca, Jose; Kim, Sean; Tian, Li; Martin, Eric; Hurov, Kristen; Shao, Wenlin

Estimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen-Hydrogen Correlations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2015-10-21

OAAI

Velez-Vega, Camilo; McKay, Daniel J. J.; Kurtzman, Tom; Aravamuthan, Vibhas; Pearlstein, Robert A.; Duca, Jose S.

Antibodies to influenza nucleoprotein cross-react with human hypocretin receptor 2

SCIENCE TRANSLATIONAL MEDICINE

IF14.6

2015-07-01

191

PREAI

Ahmed, Syed Sohail; Volkmuth, Wayne; Duca, Jose; Corti, Lorenzo; Pallaoro, Michele; Pezzicoli, Alfredo; Karle, Anette; Rigat, Fabio; Rappuoli, Rino; Narasimhan, Vas; Julkunen, Ilkka; Vuorela, Arja; Vaarala, Outi; Nohynek, Hanna; Pasini, Franco Laghi; Montomoli, Emanuele; Trombetta, Claudia; Adams, Christopher M.; Rothbard, Jonathan; Steinman, Lawrence

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2014-11-26

PREAI

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

研究方向