Publications by authors named "Matthew P Repasky"

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Epik: p and Protonation State Prediction through Machine Learning.
Ryne C Johnston, Kun Yao, Zachary Kaplan, Monica Chelliah, Karl Leswing, Matthew P Repasky

J Chem Theory Comput· April 2023

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Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery.
Yuqi Zhang, Marton Vass, Da Shi, Esam Abualrous, Jennifer M Chambers, Matthew P Repasky

J Chem Inf Model· March 2023

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Efficient Exploration of Chemical Space with Docking and Deep Learning.
Ying Yang, Kun Yao, Matthew P Repasky, Karl Leswing, Robert Abel

J Chem Theory Comput· November 2021

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AutoQSAR: an automated machine learning tool for best-practice quantitative structure-activity relationship modeling.
Steven L Dixon, Jianxin Duan, Ethan Smith, Christopher D Von Bargen, Woody Sherman, Matthew P Repasky

Future Med Chem· October 2016

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WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand-Receptor Docking.
Robert B Murphy, Matthew P Repasky, Jeremy R Greenwood, Ivan Tubert-Brohman, Steven Jerome

J Med Chem· May 2016

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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, Jeremy R Greenwood, Ivan Tubert-Brohman

J Comput Aided Mol Des· June 2012

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Improving database enrichment through ensemble docking.
Shashidhar Rao, Paul C Sanschagrin, Jeremy R Greenwood, Matthew P Repasky, Woody Sherman

J Comput Aided Mol Des· September 2008

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Flexible ligand docking with Glide.
Matthew P Repasky, Mee Shelley, Richard A Friesner

Curr Protoc Bioinformatics· June 2007

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Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes.
Richard A Friesner, Robert B Murphy, Matthew P Repasky, Leah L Frye, Jeremy R Greenwood

J Med Chem· October 2006

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Integrated Modeling Program, Applied Chemical Theory (IMPACT).
Jay L Banks, Hege S Beard, Yixiang Cao, Art E Cho, Wolfgang Damm, Matthew P Repasky

J Comput Chem· December 2005

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Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy.
Richard A Friesner, Jay L Banks, Robert B Murphy, Thomas A Halgren, Jasna J Klicic, Matthew P Repasky

J Med Chem· March 2004

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Testing electronic structure methods for describing intermolecular H...H interactions in supramolecular chemistry.
Ricard Casadesús, Miquel Moreno, Angels González-Lafont, José M Lluch, Matthew P Repasky

J Comput Chem· January 2004

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Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens.
Ivan Tubert-Brohman, Cristiano Ruch Werneck Guimarães, Matthew P Repasky, William L Jorgensen

J Comput Chem· January 2004

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Investigation of solvent effects for the Claisen rearrangement of chorismate to prephenate: mechanistic interpretation via near attack conformations.
Matthew P Repasky, Cristiano Ruch Werneck Guimarães, Jayaraman Chandrasekhar, Julian Tirado-Rives, William L Jorgensen

J Am Chem Soc· June 2003

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Contributions of conformational compression and preferential transition state stabilization to the rate enhancement by chorismate mutase.
Cristiano Ruch Werneck Guimarães, Matthew P Repasky, Jayaraman Chandrasekhar, Julian Tirado-Rives, William L Jorgensen

J Am Chem Soc· June 2003

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PDDG/PM3 and PDDG/MNDO: improved semiempirical methods.
Matthew P Repasky, Jayaraman Chandrasekhar, William L Jorgensen

J Comput Chem· December 2002

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Improved semiempirical heats of formation through the use of bond and group equivalents.
Matthew P Repasky, Jayaraman Chandrasekhar, William L Jorgensen

J Comput Chem· March 2002

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