Hit Discovery, Discovery Sciences, Innovative Medicines and Early, Development Biotech Unit, AstraZeneca R&D Gothenburg, 431 83, Mölndal, Sweden.
Mol Inform. 2018 Sep;37(9-10):e1800041. doi: 10.1002/minf.201800041. Epub 2018 May 18.
Cheminformatics has established itself as a core discipline within large scale drug discovery operations. It would be impossible to handle the amount of data generated today in a small molecule drug discovery project without persons skilled in cheminformatics. In addition, due to increased emphasis on "Big Data", machine learning and artificial intelligence, not only in the society in general, but also in drug discovery, it is expected that the cheminformatics field will be even more important in the future. Traditional areas like virtual screening, library design and high-throughput screening analysis are highlighted in this review. Applying machine learning in drug discovery is an area that has become very important. Applications of machine learning in early drug discovery has been extended from predicting ADME properties and target activity to tasks like de novo molecular design and prediction of chemical reactions.
cheminformatics 已经成为大规模药物发现项目中的核心学科。如果没有熟练掌握 cheminformatics 的人员，就不可能处理当今小分子药物发现项目中产生的大量数据。此外，由于“大数据”、机器学习和人工智能的重要性日益增加，不仅在整个社会，而且在药物发现领域，预计 cheminformatics 领域在未来将更加重要。本文重点介绍了虚拟筛选、库设计和高通量筛选分析等传统领域。将机器学习应用于药物发现是一个非常重要的领域。机器学习在药物发现早期的应用已经从预测 ADME 性质和靶标活性扩展到从头分子设计和化学反应预测等任务。
