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Proceedings of the National Academy of Sciences of the United States of America
|
April 29, 2015
Molecular blueprint of allosteric binding sites in a homologue of the agonist-binding domain of the α7 nicotinic acetylcholine receptor
Radovan Spurny, Sarah Debaveye, Ana Farinha, et al.
Scientific Data
|
July 7, 2024
Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules
Leonardo Medrano Sandonas, Dries Van Rompaey, Alessio Fallani, et al.
Journal of Chemical Information and Modeling
|
August 2, 2024
ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery
Albert Bou, Morgan Thomas, Sebastian Dittert, et al.
Structure (London, England : 1993)
|
September 10, 2014
The prokaryote ligand-gated ion channel ELIC captured in a pore blocker-bound conformation by the Alzheimer's disease drug memantine
Chris Ulens, Radovan Spurny, Andrew J Thompson, et al.
Journal of Chemical Theory and Computation
|
July 24, 2023
Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach
Hannah M Baumann, Eric Dybeck, Christopher L McClendon, et al.
British Journal of Pharmacology
|
November 22, 2015
Molecular mechanism of positive allosteric modulation of the metabotropic glutamate receptor 2 by JNJ-46281222
Maarten L J Doornbos, Laura Pérez-Benito, Gary Tresadern, et al.
ACS Medicinal Chemistry Letters
|
September 16, 2014
Structure-Based Design of a Potent, Selective, and Brain Penetrating PDE2 Inhibitor with Demonstrated Target Engagement
Peter Buijnsters, Meri De Angelis, Xavier Langlois, et al.
Bioorganic & Medicinal Chemistry Letters
|
November 11, 2011
Rational design and synthesis of aminopiperazinones as β-secretase (BACE) inhibitors
Gary Tresadern, Francisca Delgado, Oscar Delgado, et al.
Journal of Chemical Information and Modeling
|
October 16, 2025
MolAgent: Biomolecular Property Estimation in the Agentic Era
Jose Carlos Gómez-Tamayo, Joris Tavernier, Roy Aerts, et al.
Journal of Chemical Theory and Computation
|
October 30, 2023
Alchemical Free Energy Calculations on Membrane-Associated Proteins
Michail Papadourakis, Hryhory Sinenka, Pierre Matricon, et al.
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of 10
Search research articles
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Showing results (61-70 of 99) with videos related to
Sort By:
Page
of 10
Proceedings of the National Academy of Sciences of the United States of America
|
April 29, 2015
Molecular blueprint of allosteric binding sites in a homologue of the agonist-binding domain of the α7 nicotinic acetylcholine receptor
Radovan Spurny, Sarah Debaveye, Ana Farinha, et al.
Scientific Data
|
July 7, 2024
Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules
Leonardo Medrano Sandonas, Dries Van Rompaey, Alessio Fallani, et al.
Journal of Chemical Information and Modeling
|
August 2, 2024
ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery
Albert Bou, Morgan Thomas, Sebastian Dittert, et al.
Structure (London, England : 1993)
|
September 10, 2014
The prokaryote ligand-gated ion channel ELIC captured in a pore blocker-bound conformation by the Alzheimer's disease drug memantine
Chris Ulens, Radovan Spurny, Andrew J Thompson, et al.
Journal of Chemical Theory and Computation
|
July 24, 2023
Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach
Hannah M Baumann, Eric Dybeck, Christopher L McClendon, et al.
British Journal of Pharmacology
|
November 22, 2015
Molecular mechanism of positive allosteric modulation of the metabotropic glutamate receptor 2 by JNJ-46281222
Maarten L J Doornbos, Laura Pérez-Benito, Gary Tresadern, et al.
ACS Medicinal Chemistry Letters
|
September 16, 2014
Structure-Based Design of a Potent, Selective, and Brain Penetrating PDE2 Inhibitor with Demonstrated Target Engagement
Peter Buijnsters, Meri De Angelis, Xavier Langlois, et al.
Bioorganic & Medicinal Chemistry Letters
|
November 11, 2011
Rational design and synthesis of aminopiperazinones as β-secretase (BACE) inhibitors
Gary Tresadern, Francisca Delgado, Oscar Delgado, et al.
Journal of Chemical Information and Modeling
|
October 16, 2025
MolAgent: Biomolecular Property Estimation in the Agentic Era
Jose Carlos Gómez-Tamayo, Joris Tavernier, Roy Aerts, et al.
Journal of Chemical Theory and Computation
|
October 30, 2023
Alchemical Free Energy Calculations on Membrane-Associated Proteins
Michail Papadourakis, Hryhory Sinenka, Pierre Matricon, et al.
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of 10