G
Gregory L. Warren
Researcher at OpenEye Scientific Software
Publications - 24
Citations - 18923
Gregory L. Warren is an academic researcher from OpenEye Scientific Software. The author has contributed to research in topics: Virtual screening & Docking (molecular). The author has an hindex of 14, co-authored 24 publications receiving 18315 citations. Previous affiliations of Gregory L. Warren include Research Triangle Park & Massachusetts Institute of Technology.
Papers
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Journal ArticleDOI
Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination
Axel T. Brunger,Axel T. Brunger,Paul D. Adams,G M Clore,W. L. DeLano,Piet Gros,R.W. Grosse-Kunstleve,R.W. Grosse-Kunstleve,Jiansheng Jiang,J. Kuszewski,Michael Nilges,Navraj S. Pannu,Randy J. Read,Luke M. Rice,Thomas Simonson,Gregory L. Warren +15 more
TL;DR: The Crystallography & NMR System (CNS) as mentioned in this paper is a software suite for macromolecular structure determination by X-ray crystallography or solution nuclear magnetic resonance (NMR) spectroscopy.
Journal ArticleDOI
A critical assessment of docking programs and scoring functions
Gregory L. Warren,C. Webster Andrews,Anna-Maria Capelli,Brian Clarke,Judith LaLonde,Millard H. Lambert,Mika Lindvall,Neysa Nevins,Semus Simon,Stefan Senger,Giovanna Tedesco,Wall Ian David,James Michael Woolven,Catherine E. Peishoff,Martha S. Head +14 more
TL;DR: All of the docking programs were able to generate ligand conformations similar to crystallographically determined protein/ligand complex structures for at least one of the targets; however, scoring functions were less successful at distinguishing the crystallographic conformation from the set of docked poses.
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Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database
Paul C. D. Hawkins,A. Geoffrey Skillman,Gregory L. Warren,Benjamin A. Ellingson,Matthew T. Stahl +4 more
TL;DR: The algorithm and validation for OMEGA, a systematic, knowledge-based conformer generator, are presented and it is found to perform very well in reproducing the crystallographic conformations from both these data sets using two complementary metrics of success.
Journal ArticleDOI
Molecular Shape and Medicinal Chemistry: A Perspective.
Anthony Nicholls,Georgia B. McGaughey,Robert P. Sheridan,Andrew C. Good,Gregory L. Warren,Magali Mathieu,Steven W. Muchmore,Scott P. Brown,J. Andrew Grant,James A. Haigh,Neysa Nevins,Ajay N. Jain,Brian P. Kelley +12 more
TL;DR: The eight contributions here provide ample evidence that shape as a volume or as a surface is a vibrant and useful concept when applied to drug discovery, and that as computation has enabled the authors' intuition, molecular shape has consistently surprised us in its usefulness and adaptability.
Journal ArticleDOI
How to do an evaluation: pitfalls and traps
TL;DR: This paper compares a number of docking tools for their performance in cognate re-docking (pose prediction) and/or virtual screening using a variety of ligand-based approaches.