Shapelets : Possibilities and limitations of shape-based virtual screening
| dc.contributor.author | Proschak, Ewgenij | |
| dc.contributor.author | Rupp, Matthias | |
| dc.contributor.author | Derksen, Swetlana | |
| dc.contributor.author | Schneider, Gisbert | |
| dc.date.accessioned | 2020-12-22T13:48:04Z | |
| dc.date.available | 2020-12-22T13:48:04Z | |
| dc.date.issued | 2008-01-15 | eng |
| dc.description.abstract | Complementarity of molecular surfaces is crucial for molecular recognition. A method for representation of molecular shape is presented. We decompose the molecular surface into commensurate patches with defined shape by fitting hyperbolical paraboloids onto a triangulated isosurface of the Gaussian model of a molecule. As a result of this decomposition we obtain a 3D graph representation of the molecular shape, which can be used for complete and partial shape matching and isosteric group searching. To point out the possibilities and limitations of shape-only models, we challenged our method by three scenarios in a virtual screening contest: rigid body alignment, consensus shape filtering, and target-specific screening. | eng |
| dc.description.version | published | eng |
| dc.identifier.doi | 10.1002/jcc.20770 | eng |
| dc.identifier.pmid | 17516427 | eng |
| dc.identifier.uri | https://kops.uni-konstanz.de/handle/123456789/52235 | |
| dc.language.iso | eng | eng |
| dc.rights | terms-of-use | |
| dc.rights.uri | https://rightsstatements.org/page/InC/1.0/ | |
| dc.subject | virtual screening, shape, surface decomposition, partial matching, isosteric groups | eng |
| dc.subject.ddc | 004 | eng |
| dc.title | Shapelets : Possibilities and limitations of shape-based virtual screening | eng |
| dc.type | JOURNAL_ARTICLE | eng |
| dspace.entity.type | Publication | |
| kops.citation.bibtex | @article{Proschak2008-01-15Shape-52235,
year={2008},
doi={10.1002/jcc.20770},
title={Shapelets : Possibilities and limitations of shape-based virtual screening},
number={1},
volume={29},
issn={0192-8651},
journal={Journal of Computational Chemistry},
pages={108--114},
author={Proschak, Ewgenij and Rupp, Matthias and Derksen, Swetlana and Schneider, Gisbert}
} | |
| kops.citation.iso690 | PROSCHAK, Ewgenij, Matthias RUPP, Swetlana DERKSEN, Gisbert SCHNEIDER, 2008. Shapelets : Possibilities and limitations of shape-based virtual screening. In: Journal of Computational Chemistry. Wiley. 2008, 29(1), pp. 108-114. ISSN 0192-8651. eISSN 1096-987X. Available under: doi: 10.1002/jcc.20770 | deu |
| kops.citation.iso690 | PROSCHAK, Ewgenij, Matthias RUPP, Swetlana DERKSEN, Gisbert SCHNEIDER, 2008. Shapelets : Possibilities and limitations of shape-based virtual screening. In: Journal of Computational Chemistry. Wiley. 2008, 29(1), pp. 108-114. ISSN 0192-8651. eISSN 1096-987X. Available under: doi: 10.1002/jcc.20770 | eng |
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