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| - Toward High Throughput 3D Virtual Screening Using Spherical Harmonic SurfaceRepresentations
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| Abstract
| - Searching chemical databases for possible drug leads is often one of the main activities conducted duringthe early stages of a drug development project. This article shows that spherical harmonic molecular shaperepresentations provide a powerful way to search and cluster small-molecule databases rapidly and accurately.Our clustering results show that chemically meaningful clusters may be obtained using only low orderspherical harmonic expansions. Our database search results show that using low order spherical harmonicshape-based correlation techniques could provide a practical and efficient way to search very large 3Dmolecular databases, hence leading to a useful new approach for high throughput 3D virtual screening. Theapproach described is currently being extended to allow the rapid search and comparison of arbitrarycombinations of molecular surface properties.
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