SHEF: a vHTS geometrical filter using coefficients of spherical harmonic molecular surfaces

Wensheng Cai Jiawei Xu Xueguang Shao Vincent Leroux 1 Alexandre Beautrait Bernard Maigret 1
1 ORPAILLEUR - Knowledge representation, reasonning
INRIA Lorraine, LORIA - Laboratoire Lorrain de Recherche en Informatique et ses Applications
Abstract : SHEF (spherical harmonic coefficient filter), a geometrical matching procedure constituting a preliminary step in the virtual high throughput screening of large databases of small drug-like molecules, is demonstrated. This filter uses a description of both the binding site of the target and the ligand surfaces using spherical harmonic polynomial expansions. Using this representation, which is based on limited sets of spherical harmonic coefficients, considerably reduces the complexity of surface complementarity calculation. As a first test, 188 known protein-ligand complexes were used, and the results of docking the abstracted ligands into the bare proteins using SHEF were compared to the original X-ray structures. The ability of SHEF to retrieve known ligands “hidden” in a virtual library of 1,000 randomly selected drug-like compounds is also demonstrated.
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Article dans une revue
Journal of Molecular Modeling, Springer Verlag (Germany), 2008, 14 (5), pp.393-401
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https://hal.inria.fr/inria-00339120
Contributeur : Malika Smail-Tabbone <>
Soumis le : dimanche 16 novembre 2008 - 22:54:04
Dernière modification le : jeudi 11 janvier 2018 - 06:19:54

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  • HAL Id : inria-00339120, version 1

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Wensheng Cai, Jiawei Xu, Xueguang Shao, Vincent Leroux, Alexandre Beautrait, et al.. SHEF: a vHTS geometrical filter using coefficients of spherical harmonic molecular surfaces. Journal of Molecular Modeling, Springer Verlag (Germany), 2008, 14 (5), pp.393-401. 〈inria-00339120〉

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