Saldívar-González Fernanda I, Huerta-García C Sebastian, Medina-Franco José L
DIFACQUIM Research Group, School of Chemistry, Department of Pharmacy, Universidad Nacional Autónoma de México, Avenida Universidad 3000, 04510, Mexico, Mexico.
School of Chemistry, Department of Pharmacy, Universidad Nacional Autónoma de México, Avenida Universidad 3000, 04510, Mexico, Mexico.
J Cheminform. 2020 Oct 27;12(1):64. doi: 10.1186/s13321-020-00466-z.
Virtual compound libraries are increasingly being used in computer-assisted drug discovery applications and have led to numerous successful cases. This paper aims to examine the fundamental concepts of library design and describe how to enumerate virtual libraries using open source tools. To exemplify the enumeration of chemical libraries, we emphasize the use of pre-validated or reported reactions and accessible chemical reagents. This tutorial shows a step-by-step procedure for anyone interested in designing and building chemical libraries with or without chemoinformatics experience. The aim is to explore various methodologies proposed by synthetic organic chemists and explore affordable chemical space using open-access chemoinformatics tools. As part of the tutorial, we discuss three examples of design: a Diversity-Oriented-Synthesis library based on lactams, a bis-heterocyclic combinatorial library, and a set of target-oriented molecules: isoindolinone based compounds as potential acetylcholinesterase inhibitors. This manuscript also seeks to contribute to the critical task of teaching and learning chemoinformatics.
虚拟化合物库在计算机辅助药物发现应用中越来越多地被使用，并已产生了许多成功案例。本文旨在探讨库设计的基本概念，并描述如何使用开源工具枚举虚拟库。为了举例说明化学库的枚举，我们强调使用预先验证或报道过的反应以及可获得的化学试剂。本教程为任何有兴趣设计和构建化学库的人展示了一个循序渐进的过程，无论其有无化学信息学经验。目的是探索合成有机化学家提出的各种方法，并使用开放获取的化学信息学工具探索经济实惠的化学空间。作为教程的一部分，我们讨论了三个设计示例：基于内酰胺的多样性导向合成库、双杂环组合库以及一组靶向分子：基于异吲哚啉酮的化合物作为潜在的乙酰胆碱酯酶抑制剂。本文稿还力求为化学信息学的教学这一关键任务做出贡献。
