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This project has been funded in whole or in part with Federal funds from the National Cancer Institute, National Institutes of Health, under Contract No. N01-CO-12400. The content of this publication does not necessarily reflect the views or policies of the Department of Health and Human Services, nor does mention of trade names, commercial products or organizations imply endorsement by the U.S. Government. Contains part of an electronic structure collection donated by Tudor Oprea. This set originates from a compilation of ~4.5 million compounds commercially available in August 2002. These were collected from CDs offered by 10 vendors. The structures were processed into a standardized format using OpenEye’s FILTER software (http://www.eyesopen.com/products/applications/filter.html). Compliance with Lipinski’s Rule-of-5 was enforced (no violations allowed), and several "undesirable" chemical substructures were removed. A low-value for drug-like scores (scores > 0.2) was implemented in order to further remove chemicals that were very different from the then-accepted medicinal chemistry space. Approximately ~2.5 million compounds passed these filters, and these were subsequently subjected to diversity selection using D-optimal design and a 2D-based descriptor system (mostly topological indices, atom counts, and LogP-type descriptors), in order to realize the final collection of ~800K compound structures. A description of the technical platform and data pipeline of ChemBank can be found here. The ChemBank team
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