L
Leah L. Frye
Researcher at Schrödinger
Publications - 57
Citations - 12997
Leah L. Frye is an academic researcher from Schrödinger. The author has contributed to research in topics: Cathepsin & Asymmetric induction. The author has an hindex of 24, co-authored 56 publications receiving 10524 citations. Previous affiliations of Leah L. Frye include Boehringer Ingelheim & Johns Hopkins University.
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Journal ArticleDOI
Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening.
Thomas A. Halgren,Robert B. Murphy,Richard A. Friesner,Hege S. Beard,Leah L. Frye,W. Thomas Pollard,Jay L. Banks +6 more
TL;DR: Comparisons to results for the thymidine kinase and estrogen receptors published by Rognan and co-workers show that Glide 2.5 performs better than GOLD 1.1, FlexX 1.8, or DOCK 4.01.
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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,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.
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Epik: a software program for pK a prediction and protonation state generation for drug-like molecules
John C. Shelley,Anuradha Cholleti,Leah L. Frye,Jeremy R. Greenwood,Mathew R. Timlin,Makoto Uchimaya +5 more
TL;DR: Extensions to the well-established Hammett and Taft approaches are used for pKa prediction, namely, mesomer standardization, charge cancellation, and charge spreading to make the predicted results reflect the nature of the molecule itself rather just for the particular Lewis structure used on input.
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Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
Lingle Wang,Yujie Wu,Yuqing Deng,Byungchan Kim,Levi C. T. Pierce,Goran Krilov,Dmitry Lupyan,Shaughnessy Robinson,Markus K. Dahlgren,Jeremy R. Greenwood,Donna L. Romero,Craig E. Masse,Jennifer L. Knight,Thomas Steinbrecher,Thijs Beuming,Wolfgang Damm,Edward Harder,Woody Sherman,Mark L. Brewer,Ron Wester,Murcko Mark A,Leah L. Frye,Ramy Farid,Teng-Yi Lin,David L. Mobley,William L. Jorgensen,Bruce J. Berne,Richard A. Friesner,Robert Abel +28 more
TL;DR: An approach to designing tight-binding ligands with a substantial reduction in false positives relative to compounds synthesized on the basis of other computational or medicinal chemistry approaches is reported, demonstrating the robustness and broad range of applicability of this approach, which can be used to drive decisions in lead optimization.
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Cloning and characterization of ERG25, the Saccharomyces cerevisiae gene encoding C-4 sterol methyl oxidase
Martin Bard,D A Bruner,C. A. Pierson,N. D. Lees,B Biermann,Leah L. Frye,C. Koegel,Robert J. Barbuch +7 more
TL;DR: The sterol profile of an ERG25 disruptant was consistent with the erg25 allele obtained by mutagenesis, and the amino acid sequence shows a C-terminal endoplasmic reticulum retrieval signal KKXX and three histidine-rich clusters found in eukaryotic membrane desaturases and in a bacterial alkane hydroxylase and xylene monooxygenase.