Kitchen Douglas B
Albany Molecular Research, Inc. (AMRI), 26 Corporate Circle, Albany, NY, 12212, USA.
J Comput Aided Mol Des. 2017 Mar;31(3):309-318. doi: 10.1007/s10822-016-9991-3. Epub 2016 Nov 1.
Computer-aided drug discovery started at Albany Molecular Research, Inc in 1997. Over nearly 20 years the role of cheminformatics and computational chemistry has grown throughout the pharmaceutical industry and at AMRI. This paper will describe the infrastructure and roles of CADD throughout drug discovery and some of the lessons learned regarding the success of several methods. Various contributions provided by computational chemistry and cheminformatics in chemical library design, hit triage, hit-to-lead and lead optimization are discussed. Some frequently used computational chemistry techniques are described. The ways in which they may contribute to discovery projects are presented based on a few examples from recent publications.
计算机辅助药物发现始于1997年的奥尔巴尼分子研究公司。在近20年的时间里，化学信息学和计算化学在整个制药行业以及AMRI公司所发挥的作用不断增强。本文将描述计算机辅助药物发现（CADD）在整个药物发现过程中的基础设施和作用，以及从几种方法的成功中吸取的一些经验教训。讨论了计算化学和化学信息学在化学文库设计、活性筛选、苗头化合物优化和先导化合物优化方面所做出的各种贡献。描述了一些常用的计算化学技术。基于近期出版物中的几个例子，介绍了它们对发现项目可能做出贡献的方式。
