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Issue 11, 2010
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CoCoCo: a free suite of multiconformational chemical databases for high-throughput virtual screening purposes

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Abstract

In the last few decades, virtual screening has proved to be able to guide the selection of new hit compounds with predefined biological activity. However, the usage of these computational techniques is often associated with resource- and time-consuming preparation protocols. In this work we present Commercial Compound Collection (CoCoCo), a suite of free and ready-to-use chemical databases to help setting up in silico screening projects. CoCoCo collects molecular structural information of commercial compounds from various chemical vendors by merging them in a unique, non-redundant format. CoCoCo databases are prepared with transparent and straightforward routines based on state-of-the-art computational tools that introduce comprehensive structural information about tautomers, stereoisomers and conformational states of each compound. CoCoCo suite is especially conceived as a set of valuable tools that may help a wide range of researchers who wish to initiate their own project in the field of computational drug design. CoCoCo suite is available free of charge at the website http://cococo.unimore.it.

Graphical abstract: CoCoCo: a free suite of multiconformational chemical databases for high-throughput virtual screening purposes

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Publication details

The article was received on 07 Jun 2010, accepted on 29 Jun 2010 and first published on 09 Aug 2010


Article type: Method
DOI: 10.1039/C0MB00039F
Citation: Mol. BioSyst., 2010,6, 2122-2128
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    CoCoCo: a free suite of multiconformational chemical databases for high-throughput virtual screening purposes

    A. Del Rio, A. J. M. Barbosa, F. Caporuscio and G. F. Mangiatordi, Mol. BioSyst., 2010, 6, 2122
    DOI: 10.1039/C0MB00039F

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