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November 16, 2005
Molecular surface generation using a variable-radius solvent probe
Sathesh Bhat, Enrico O Purisima
Journal of Computational Chemistry
|
September 22, 2006
Coupled atomic charge selectivity for optimal ligand-charge distributions at protein binding sites
Sathesh Bhat, Traian Sulea, Enrico O Purisima
Drug Discovery Today. Technologies
|
December 15, 2021
From computer-aided drug discovery to computer-driven drug discovery
Leah Frye, Sathesh Bhat, Karen Akinsanya, et al.
Journal of Chemical Information and Modeling
|
August 18, 2023
FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning
César de Oliveira, Karl Leswing, Shulu Feng, et al.
The Journal of Biological Chemistry
|
March 3, 2007
Crystal structure of StaL, a glycopeptide antibiotic sulfotransferase from Streptomyces toyocaensis
Rong Shi, Sherry S Lamb, Sathesh Bhat, et al.
Journal of Chemical Information and Modeling
|
June 3, 2020
Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization
Phani Ghanakota, Pieter H Bos, Kyle D Konze, et al.
Journal of Computer-Aided Molecular Design
|
May 12, 2012
Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide
Matthew P Repasky, Robert B Murphy, Jay L Banks, et al.
Journal of Medicinal Chemistry
|
February 19, 2008
Exploring inhibitor binding at the S' subsites of cathepsin L
Shafinaz F Chowdhury, Lissa Joseph, S Kumar, et al.
Journal of Chemical Information and Modeling
|
August 13, 2019
Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors
Kyle D Konze, Pieter H Bos, Markus K Dahlgren, et al.
Current Opinion in Structural Biology
|
November 7, 2016
Accelerating drug discovery through tight integration of expert molecular design and predictive scoring
Robert Abel, Sayan Mondal, Craig Masse, et al.
Page
of 3
Search research articles
Search
Showing results (1-10 of 23) with videos related to
Sort By:
Page
of 3
Proteins
|
November 16, 2005
Molecular surface generation using a variable-radius solvent probe
Sathesh Bhat, Enrico O Purisima
Journal of Computational Chemistry
|
September 22, 2006
Coupled atomic charge selectivity for optimal ligand-charge distributions at protein binding sites
Sathesh Bhat, Traian Sulea, Enrico O Purisima
Drug Discovery Today. Technologies
|
December 15, 2021
From computer-aided drug discovery to computer-driven drug discovery
Leah Frye, Sathesh Bhat, Karen Akinsanya, et al.
Journal of Chemical Information and Modeling
|
August 18, 2023
FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning
César de Oliveira, Karl Leswing, Shulu Feng, et al.
The Journal of Biological Chemistry
|
March 3, 2007
Crystal structure of StaL, a glycopeptide antibiotic sulfotransferase from Streptomyces toyocaensis
Rong Shi, Sherry S Lamb, Sathesh Bhat, et al.
Journal of Chemical Information and Modeling
|
June 3, 2020
Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization
Phani Ghanakota, Pieter H Bos, Kyle D Konze, et al.
Journal of Computer-Aided Molecular Design
|
May 12, 2012
Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide
Matthew P Repasky, Robert B Murphy, Jay L Banks, et al.
Journal of Medicinal Chemistry
|
February 19, 2008
Exploring inhibitor binding at the S' subsites of cathepsin L
Shafinaz F Chowdhury, Lissa Joseph, S Kumar, et al.
Journal of Chemical Information and Modeling
|
August 13, 2019
Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors
Kyle D Konze, Pieter H Bos, Markus K Dahlgren, et al.
Current Opinion in Structural Biology
|
November 7, 2016
Accelerating drug discovery through tight integration of expert molecular design and predictive scoring
Robert Abel, Sayan Mondal, Craig Masse, et al.
Page
of 3