Bak Andrzej, Polanski Jaroslaw, Kurczyk Agata
Institute of Chemistry, University of Silesia, Szkolna 9, 40007 Katowice, Poland.
Molecules. 2009 Sep 8;14(9):3436-45. doi: 10.3390/molecules14093436.
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.
MoStBioDat是一个统一的数据存储和提取系统，拥有一系列用于结构相似性度量和模式匹配的工具，这些工具对于推动药物发现过程至关重要。基于结构的数据库筛选最近已成为药物开发早期阶段一种常见且高效的技术，将重点从合理药物设计转移到或多或少随机发现的概率领域。虚拟配体筛选（VLS）是一种基于高通量柔性对接的方法，对化学文库中几乎无限的分子多样性进行采样，增加具有高结合亲和力的分子浓度。为了优化分子多样性而对大量分子进行后续快速检查的过程，是传统先导化合物发现方法的一个有吸引力的替代方案。本文介绍了MoStBioDat软件包不仅作为数据管理平台的应用，而且主要介绍了其在子结构搜索中的应用。特别是，对MoStBioDat的应用实例进行了讨论和分析。
