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Gregory L Warren

Showing results (1-10 of 14) with videos related to

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Journal of Chemical Information and Modeling|April 30, 2014
The application of statistical methods to cognate docking: a path forward?Paul C D Hawkins, Brian P Kelley, Gregory L Warren
Journal of Chemical Theory and Computation|March 14, 2020
Fragment Pose Prediction Using Non-equilibrium Candidate Monte Carlo and Molecular Dynamics SimulationsNathan M Lim, Meghan Osato, Gregory L Warren, et al.
Journal of Chemical Information and Modeling|July 8, 2015
POSIT: Flexible Shape-Guided Docking For Pose PredictionBrian P Kelley, Scott P Brown, Gregory L Warren, et al.
Journal of Computer-Aided Molecular Design|January 25, 2008
How to do an evaluation: pitfalls and trapsPaul C D Hawkins, Gregory L Warren, A Geoffrey Skillman, et al.
Journal of the American Chemical Society|March 6, 2019
Biomolecular Solvation Structure Revealed by Molecular Dynamics SimulationsMichael E Wall, Gaetano Calabró, Christopher I Bayly, et al.
Drug Discovery Today|June 26, 2012
Essential considerations for using protein-ligand structures in drug discoveryGregory L Warren, Thanh D Do, Brian P Kelley, et al.
Journal of Chemical Information and Modeling|March 19, 2010
Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural DatabasePaul C D Hawkins, A Geoffrey Skillman, Gregory L Warren, et al.
Acta Crystallographica. Section D, Structural Biology|September 8, 2016
Improved ligand geometries in crystallographic refinement using AFITT in PHENIXPawel A Janowski, Nigel W Moriarty, Brian P Kelley, et al.
Living Journal of Computational Molecular Science|November 16, 2022
Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [Article v0.1]David F Hahn, Christopher I Bayly, Hannah E Bruce Macdonald, et al.
Journal of Medicinal Chemistry|September 29, 2006
A critical assessment of docking programs and scoring functionsGregory L Warren, C Webster Andrews, Anna-Maria Capelli, et al.
Pageof 2

Showing results (1-10 of 14) with videos related to

Sort By:
Pageof 2
Journal of Chemical Information and Modeling|April 30, 2014
The application of statistical methods to cognate docking: a path forward?Paul C D Hawkins, Brian P Kelley, Gregory L Warren
Journal of Chemical Theory and Computation|March 14, 2020
Fragment Pose Prediction Using Non-equilibrium Candidate Monte Carlo and Molecular Dynamics SimulationsNathan M Lim, Meghan Osato, Gregory L Warren, et al.
Journal of Chemical Information and Modeling|July 8, 2015
POSIT: Flexible Shape-Guided Docking For Pose PredictionBrian P Kelley, Scott P Brown, Gregory L Warren, et al.
Journal of Computer-Aided Molecular Design|January 25, 2008
How to do an evaluation: pitfalls and trapsPaul C D Hawkins, Gregory L Warren, A Geoffrey Skillman, et al.
Journal of the American Chemical Society|March 6, 2019
Biomolecular Solvation Structure Revealed by Molecular Dynamics SimulationsMichael E Wall, Gaetano Calabró, Christopher I Bayly, et al.
Drug Discovery Today|June 26, 2012
Essential considerations for using protein-ligand structures in drug discoveryGregory L Warren, Thanh D Do, Brian P Kelley, et al.
Journal of Chemical Information and Modeling|March 19, 2010
Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural DatabasePaul C D Hawkins, A Geoffrey Skillman, Gregory L Warren, et al.
Acta Crystallographica. Section D, Structural Biology|September 8, 2016
Improved ligand geometries in crystallographic refinement using AFITT in PHENIXPawel A Janowski, Nigel W Moriarty, Brian P Kelley, et al.
Living Journal of Computational Molecular Science|November 16, 2022
Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [Article v0.1]David F Hahn, Christopher I Bayly, Hannah E Bruce Macdonald, et al.
Journal of Medicinal Chemistry|September 29, 2006
A critical assessment of docking programs and scoring functionsGregory L Warren, C Webster Andrews, Anna-Maria Capelli, et al.
Pageof 2