Dean Philip M, Lloyd David G, Todorov Nikolay P
De Novo Pharmaceuticals Ltd, Compass House, Vision Park, Histon, Cambridge CB4 9ZR, UK.
Curr Opin Drug Discov Devel. 2004 May;7(3):347-53.
Structure-based and ligand-based methods are used to derive predictive models in de novo drug design. Structure-based methods rely exclusively on prior knowledge of a protein structure to derive novel ligands, while ligand-based methods are traditionally used when no protein structure is available. Where there is sufficient information, these methods can be used in conjunction to increase the accuracy of simulation and enhance the drug design process. This review presents developments in the integration of these methods for de novo drug design, and recent results from both systems are highlighted.
基于结构和基于配体的方法用于从头药物设计中推导预测模型。基于结构的方法完全依赖于蛋白质结构的先验知识来推导新型配体，而基于配体的方法传统上在没有蛋白质结构可用时使用。在有足够信息的情况下，这些方法可以结合使用以提高模拟的准确性并增强药物设计过程。本综述介绍了这些方法在从头药物设计中的整合进展，并突出了两个系统的最新成果。
