Výsledky vyhledávání - "Paul C. Sanschagrin"

Akademický článek

Collaboration gets the most out of software

Autor: Andrew Morin, Ben Eisenbraun, Jason Key, Paul C Sanschagrin, Michael A Timony, Michelle Ottaviano, Piotr Sliz

Publikováno v: eLife, Vol 2 (2013)

By centralizing many of the tasks associated with the upkeep of scientific software, SBGrid allows researchers to spend more of their time on research.

Externí odkaz: https://doaj.org/article/e370ec2ac3c7477598b391e512d463a4

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Using small-molecule crystal structure data to improve drug discovery

Autor: Paul C. Sanschagrin

Publikováno v: Acta Crystallographica Section A Foundations and Advances. 74:a4-a4

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::72e1601949c35730969e7a2ee21a309c
https://doi.org/10.1107/s0108767318099956

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Improving database enrichment through ensemble docking

Autor: Ramy Farid, Woody Sherman, Jeremy R. Greenwood, Shashidhar N. Rao, Paul C. Sanschagrin, Matthew P. Repasky

Publikováno v: Journal of Computer-Aided Molecular Design. 22:621-627

While it may seem intuitive that using an ensemble of multiple conformations of a receptor in structure-based virtual screening experiments would necessarily yield improved enrichment of actives relative to using just a single receptor, it turns out

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb04f3032a943b7e931d9ca2d52d4b4c
https://doi.org/10.1007/s10822-008-9182-y

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Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes

Autor: Robert B. Murphy, Paul C. Sanschagrin, Thomas A. Halgren, Daniel T. Mainz, Matthew P. Repasky, Richard A. Friesner, Jeremy R. Greenwood, Leah L. Frye

Publikováno v: Journal of Medicinal Chemistry. 49:6177-6196

A novel scoring function to estimate protein-ligand binding affinities has been developed and implemented as the Glide 4.0 XP scoring function and docking protocol. In addition to unique water desolvation energy terms, protein-ligand structural motif

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18d8a514f2255fa9b1016d0c752939f9
https://doi.org/10.1021/jm051256o

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Physicochemical descriptors to discriminate protein-protein interactions in permanent and transient complexes selected by means of machine learning algorithms

Autor: Paul C. Sanschagrin, Peter Block, Juri Paern, Gerhard Klebe, Christoph A. Sotriffer, Eyke Hüllermeier

Publikováno v: Proteins: Structure, Function, and Bioinformatics. 65:607-622

Analyzing protein-protein interactions at the atomic level is critical for our understanding of the principles governing the interactions involved in protein-protein recognition. For this purpose, descriptors explaining the nature of different protei

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e9624250ea7cb3a3e08af683e08de8c8
https://doi.org/10.1002/prot.21104

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[Untitled]

Autor: Paul C. Sanschagrin, Rajesh S Korde, Leslie A. Kuhn, Maria I. Zavodszky

Publikováno v: Journal of Computer-Aided Molecular Design. 16:883-902

For the successful identification and docking of new ligands to a protein target by virtual screening, the essential features of the protein and ligand surfaces must be captured and distilled in an efficient representation. Since the running time for

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b0afc03ebf0e13c79f894456553feb8d
https://doi.org/10.1023/a:1023866311551

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