Výsledky vyhledávání - "Christin Schärfer"

Torsion Angle Preferences in Druglike Chemical Space: A Comprehensive Guide

Autor: Wolfgang Guba, Christin Schärfer, Hans-Christian Ehrlich, Matthias Rarey, Tanja Schulz-Gasch, Martin Stahl

Publikováno v: Journal of Medicinal Chemistry. 56:2016-2028

Crystal structure databases offer ample opportunities to derive small molecule conformation preferences, but the derived knowledge is not systematically applied in drug discovery research. We address this gap by a comprehensive and extendable expert

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4baf9b821f09595e64cb12a08b5f9614
https://doi.org/10.1021/jm3016816

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CONFECT: conformations from an expert collection of torsion patterns

Autor: Christin Schärfer, Lennart Heinzerling, Tanja Schulz-Gasch, Matthias Rarey, Martin Stahl, Jérôme Hert, Therese Inhester, Benjamin L. Schulz

Publikováno v: ChemMedChem. 8(10)

The generation of sets of low-energy conformations for a given molecule is a central task in drug design. Herein we present a new conformation generator called CONFECT that builds on our previously published library of torsion patterns. Conformations

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86cc2a4367d1657e3c061e73df7096ac
https://pubmed.ncbi.nlm.nih.gov/23929679

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TorsionAnalyzer: exploring conformational space

Autor: Christin Schärfer, Matthias Rarey, Tanja Schulz-Gasch

Publikováno v: Journal of Cheminformatics

Molecular conformations are used in a wide range of virtual screening applications to represent the conformational flexibility of a molecule. As the underlying conformational model has a major influence on the results of these applications, a closer

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eed92c1cffbb9e74b963e3f70359571b
https://doi.org/10.1186/1758-2946-5-s1-p3

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TFD: Torsion Fingerprints as a new measure to compare small molecule conformations

Autor: Matthias Rarey, Wolfgang Guba, Christin Schärfer, Tanja Schulz-Gasch

Publikováno v: Journal of chemical information and modeling. 52(6)

Advantages like intuitive interpretation, objectivity, general applicability, and its easy, automated calculation make the rmsd (root-mean-squared deviation) the measure of choice for the investigation of the accuracy of conformational model generato

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b77a697806fd2a0c2e90836ce740e1e5
https://pubmed.ncbi.nlm.nih.gov/22670896

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Systematic search for pairwise dependencies of torsion angles

Autor: Christin Schärfer, Matthias Rarey, Tanja Schulz-Gasch

Publikováno v: Journal of Cheminformatics
Journal of Cheminformatics, Vol 4, Iss Suppl 1, p P36 (2012)
Europe PubMed Central

Most available tools for conformer generation, like OMEGA [1], ROTATE [2], and MIMUMBA [3], divide the conformational space into quantized degrees of freedom, i.e. torsion angles, which are treated independently. The independence of torsions is howev

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::25cd575817d8691e975e1c23afd06ba4
https://doi.org/10.1186/1758-2946-4-s1-p36

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AnnotationSketch: a genome annotation drawing library

Autor: Gordon Gremme, Christin Schärfer, Malte Mader, Sascha Steinbiss, Stefan Kurtz

Publikováno v: Bioinformatics (Oxford, England). 25(4)

Summary: To analyse the vast amount of genome annotation data available today, a visual representation of genomic features in a given sequence range is required. We developed a C library which provides layout and drawing capabilities for annotation f

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92675aaefae41b79c459c8c39f79d967
https://pubmed.ncbi.nlm.nih.gov/19106120

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