Sebastián-Pérez Víctor, Roca Carlos, Awale Mahendra, Reymond Jean-Louis, Martinez Ana, Gil Carmen, Campillo Nuria E
Centro de Investigaciones Biológicas (CIB, CSIC) , Ramiro de Maeztu 9, 28040 Madrid, Spain.
Department of Chemistry and Biochemistry, University of Bern , Freiestrasse 3, 3012 Bern, Switzerland.
J Chem Inf Model. 2017 Sep 25;57(9):2143-2151. doi: 10.1021/acs.jcim.7b00401. Epub 2017 Aug 30.
Identification of new hits is one of the biggest challenges in drug discovery. Creating a library of well-characterized drug-like compounds is a key step in this process. Our group has developed an in-house chemical library called the Medicinal and Biological Chemistry (MBC) library. This collection has been successfully used to start several medicinal chemistry programs and developed in an accumulation of more than 30 years of experience in drug design and discovery of new drugs for unmet diseases. It contains over 1000 compounds, mainly heterocyclic scaffolds. In this work, analysis of drug-like properties and comparative study with well-known libraries by using different computer software are presented here.
识别新的活性化合物是药物研发中最大的挑战之一。创建一个具有充分表征的类药物化合物库是这一过程中的关键步骤。我们团队开发了一个内部化学库，称为药物与生物化学（MBC）库。该化合物集已成功用于启动多个药物化学项目，并在药物设计和针对未满足疾病的新药发现方面积累了30多年的经验。它包含1000多种化合物，主要是杂环骨架。在这项工作中，本文介绍了通过使用不同的计算机软件对类药物性质进行分析以及与知名库进行比较研究的情况。
