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Molecules 2009, 14(9), 3436-3445; doi:10.3390/molecules14093436

The Use of MoStBioDat for Rapid Screening of Molecular Diversity

Institute of Chemistry, University of Silesia, Szkolna 9, 40007 Katowice, Poland
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Received: 24 July 2009 / Revised: 10 August 2009 / Accepted: 3 September 2009 / Published: 8 September 2009
(This article belongs to the Special Issue Combinatorial Chemistry)
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Abstract

MoStBioDat is a uniform data storage and extraction system with an extensive array of tools for structural similarity measures and pattern matching which is essential to facilitate the drug discovery process. Structure-based database screening has recently become a common and efficient technique in early stages of the drug development, shifting the emphasis from rational drug design into the probability domain of more or less random discovery. The virtual ligand screening (VLS), an approach based on high-throughput flexible docking, samples a virtually infinite molecular diversity of chemical libraries increasing the concentration of molecules with high binding affinity. The rapid process of subsequent examination of a large number of molecules in order to optimize the molecular diversity is an attractive alternative to the traditional methods of lead discovery. This paper presents the application of the MoStBioDat package not only as a data management platform but mainly in substructure searching. In particular, examples of the applications of MoStBioDat are discussed and analyzed.
Keywords: combinatorial chemistry; virtual screening; relational database; ligand; macromolecule; MoStBioDat combinatorial chemistry; virtual screening; relational database; ligand; macromolecule; MoStBioDat
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Bak, A.; Polanski, J.; Kurczyk, A. The Use of MoStBioDat for Rapid Screening of Molecular Diversity. Molecules 2009, 14, 3436-3445.

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