Fast 3D shape screening of large chemical databases through alignment-recycling

doi:10.1186/1752-153X-1-12

Chemistry Central Journal

Volume 1

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Fontaine F
Bolton E
Borodina Y
Bryant SH

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Borodina Y
Bryant SH
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Fast 3D shape screening of large chemical databases through alignment-recycling

Fabien Fontaine , Evan Bolton , Yulia Borodina and Stephen H Bryant

National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, MD 20894, USA

author email corresponding author email

Chemistry Central Journal 2007, 1:12doi:10.1186/1752-153X-1-12


Published:	6 June 2007

Additional files

Additional file 1:

diverse set of reference shapes. MDL SD File containing 5 534 reference shapes with their 3D coordinates. The first 2 458 structures were selected using the single-conformer dataset.

Format: ZIP Size: 2.2MB Download file

Additional file 2:

65 test compounds used to query the multi-conformer database. MDL SD File containing 65 randomly selected 3D conformers, one for each compound.

Format: SDF Size: 219KB Download file