M
Matthew P. Repasky
Researcher at Schrödinger
Publications - 16
Citations - 14384
Matthew P. Repasky is an academic researcher from Schrödinger. The author has contributed to research in topics: Virtual screening & Docking (molecular). The author has an hindex of 11, co-authored 13 publications receiving 12043 citations. Previous affiliations of Matthew P. Repasky include Columbia University & D. E. Shaw Research.
Papers
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Journal ArticleDOI
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 Klicic,Daniel T. Mainz,Matthew P. Repasky,Eric H. Knoll,Mee Shelley,Jason K. Perry,David E. Shaw,Perry Francis,Peter S Shenkin +12 more
TL;DR: Glide approximates a complete systematic search of the conformational, orientational, and positional space of the docked ligand to find the best docked pose using a model energy function that combines empirical and force-field-based terms.
Journal ArticleDOI
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,Thomas A. Halgren,Paul C. Sanschagrin,Daniel T. Mainz +7 more
TL;DR: Enrichment results demonstrate the importance of the novel XP molecular recognition and water scoring in separating active and inactive ligands and avoiding false positives.
Journal ArticleDOI
Integrated Modeling Program, Applied Chemical Theory (IMPACT).
Jay L. Banks,Hege S. Beard,Yixiang X. Cao,Art E. Cho,Wolfgang Damm,Ramy Farid,Anthony K. Felts,Thomas A. Halgren,Daniel T. Mainz,Jon R. Maple,Robert B. Murphy,Dean M. Philipp,Matthew P. Repasky,Linda Yu Zhang,Bruce J. Berne,Richard A. Friesner,Emilio Gallicchio,Ronald M. Levy +17 more
TL;DR: An overview of the IMPACT molecular mechanics program is provided with an emphasis on recent developments and a description of its current functionality and a status report for the fixed charge and polarizable force fields is included.
Journal ArticleDOI
Improved Docking of Polypeptides with Glide
TL;DR: The optimized polypeptide protocol is most accurate for extended peptides of limited size and number of formal charges, defining a domain of applicability for this approach.
Reference EntryDOI
Flexible ligand docking with Glide.
TL;DR: This unit presents protocols for flexible ligand docking with Glide, optionally including ligand constraints or ligand molecular similarities.