Publikation:

Shapelets : Possibilities and limitations of shape-based virtual screening

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Datum

2008

Autor:innen

Proschak, Ewgenij
Derksen, Swetlana
Schneider, Gisbert

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https://doi.org/10.1002/jcc.20770
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Journal of Computational Chemistry. Wiley. 2008, 29(1), pp. 108-114. ISSN 0192-8651. eISSN 1096-987X. Available under: doi: 10.1002/jcc.20770

Zusammenfassung

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.

Zusammenfassung in einer weiteren Sprache

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004 Informatik

Schlagwörter

virtual screening, shape, surface decomposition, partial matching, isosteric groups

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ISO 690PROSCHAK, 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
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}
}
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