如何在虚拟筛选之前准备化合物库。

How to Prepare a Compound Collection Prior to Virtual Screening.

作者信息

Bologa Cristian G, Ursu Oleg, Oprea Tudor I

机构信息

Division of Translational Informatics, Department of Internal Medicine, University of New Mexico School of Medicine, Albuquerque, NM, USA.

Merck Research Laboratories, Boston, MA, USA.

出版信息

Methods Mol Biol. 2019;1939:119-138. doi: 10.1007/978-1-4939-9089-4_7.

DOI:10.1007/978-1-4939-9089-4_7

PMID:30848459

Abstract

Virtual screening is a well-established technique that has proven to be successful in the identification of novel biologically active molecules, including drug repurposing. Whether for ligand-based or for structure-based virtual screening, a chemical collection needs to be properly processed prior to in silico evaluation. Here we describe our step-by-step procedure for handling very large collections (up to billions) of compounds prior to virtual screening.

摘要

虚拟筛选是一种成熟的技术，已被证明在鉴定新型生物活性分子（包括药物重新利用）方面是成功的。无论是基于配体的虚拟筛选还是基于结构的虚拟筛选，在进行计算机评估之前，都需要对化学化合物库进行适当处理。在此，我们描述了在虚拟筛选之前处理非常大的化合物库（多达数十亿个）的分步程序。