Gozalbes Rafael, Pineda-Lucena Antonio
Structural Biochemistry Laboratory, Department of Medicinal Chemistry, Centro de Investigación Príncipe Felipe, Avda. Autopista del Saler 16, 46012 Valencia, Spain.
Comb Chem High Throughput Screen. 2011 Jul;14(6):548-458. doi: 10.2174/138620711795767857.
Chemoinformatics is a scientific discipline at the interface between chemistry and computer science, which nowadays is currently implemented in pharmaceutical companies as a part of the usual drug discovery pathway. Furthermore, taking into account the vast amount of experimental and computational data currently generated on drug discovery projects, the use of chemoinformatics tools has become increasingly necessary. Most of chemoinformatics projects are initiated from information stored in large databases of chemicals. The compounds are systematically characterized by numerical descriptors in order to manage this information and obtain some kind of chemical-biological relationships by similarity/diversity analysis, QSAR development for ADMET predictions, chemical space navigation for the selection of drug subspaces, drug-like and lead-like selection, or substructure searching. In this paper, we will review some of the more important chemical databases of small molecules and the descriptors that can be used to describe them, as well as their applications to the specific area of design of focused/targeted libraries.
化学信息学是化学与计算机科学交叉领域的一门科学学科，如今在制药公司中作为常规药物发现流程的一部分得以应用。此外，考虑到当前药物发现项目中产生的大量实验和计算数据，化学信息学工具的使用变得越来越必要。大多数化学信息学项目都始于存储在大型化学数据库中的信息。为了管理这些信息，并通过相似性/多样性分析、用于ADMET预测的QSAR开发、用于选择药物子空间的化学空间导航、类药物和类先导物选择或子结构搜索来获得某种化学-生物学关系，化合物通过数值描述符进行系统表征。在本文中，我们将回顾一些更重要的小分子化学数据库以及可用于描述它们的描述符，以及它们在聚焦/靶向库设计特定领域的应用。
