Stahl Martin, Guba Wolfgang, Kansy Manfred
F. Hoffmann -- La Roche Ltd, Pharmaceuticals Division, PRBD-CM, CH-4070 Basel, Switzerland.
Drug Discov Today. 2006 Apr;11(7-8):326-33. doi: 10.1016/j.drudis.2006.02.008.
Various computational disciplines, such as cheminformatics, ADME modeling, virtual screening, chemogenomics search strategies and classic structure-based design, should be seen as one multifaceted discipline contributing to the early drug discovery process. Although significant resources enabling these activities have been established, their true integration into daily research should not be taken for granted. This article reviews value-adding activities from target assessment to lead optimization, and highlights the technical and process-related aspects that can be considered essential for performance and alignment within the research organization.
各种计算学科，如化学信息学、ADME建模、虚拟筛选、化学基因组学搜索策略和经典的基于结构的设计，都应被视为一个多方面的学科，为早期药物发现过程做出贡献。尽管已经投入了大量资源来支持这些活动，但它们真正融入日常研究不应被视为理所当然。本文回顾了从靶点评估到先导化合物优化的增值活动，并强调了对于研究机构内的性能和协调至关重要的技术和与流程相关的方面。
