Chemoinformatics methods for systematic comparison of molecules from natural and synthetic sources and design of hybrid libraries
Chemoinformatics methods for systematic comparison of molecules from natural and synthetic sources and design of hybrid libraries
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DOI：
10.1023/a:1021321621406
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发表时间：
2000-01-01
影响因子：
3.8
通讯作者：
Bajorath, J
中科院分区：
文献类型：
--
作者：
Bajorath, J
直到最近，多样性和文库设计领域或多或少地忽视了天然产物作为复合来源。这可能至少有两个原因。首先，组合和基于反应的方法一直是计算库设计早期的主要焦点。此外，人们普遍认为天然产物通常非常复杂，不适合药物化学研究。该贡献介绍了最新的计算方法来系统地分析天然分子并弥合天然产物和合成化学程序之间的差距。讨论了天然分子和合成分子的大规模比较，以及旨在识别具有特定活性的天然产物的“合成模拟物”的研究。此外，还介绍了天然/合成混合文库的设计概念。尽管该领域的研究仍处于早期阶段，但从计算分析中吸取的一个重要教训是，没有必要先“回避”天然产物作为分子设计的来源。
Until recently, the field of diversity and library design has more or less ignored natural products as a compound source. This is probably due to at least two reasons. First, combinatorial and reaction-based approaches have been major focal points in the early days of computational library design. In addition, a widespread view is that natural products are often highly complex and not amenable to medicinal chemistry efforts. This contribution introduces recent computational approaches to systematically analyze natural molecules and bridge the gap between natural products and synthetic chemistry programs. Large scale comparisons of natural and synthetic molecules are discussed as well as studies designed to identify 'synthetic mimics' of natural products with specific activity. In addition, a concept for the design of natural/synthetic hybrid libraries is introduced. Although research in this area is still in its early stages, an important lesson to be learned from computational analyses is that there is no need to a priori 'shy away' from natural products as a source for molecular design.