Campagna-Slater Valérie, Therrien Eric, Weill Nathanael, Moitessier Nicolas
Department of Chemistry, McGill University, 801 Sherbrooke St W, Montreal, Qc, Canada H3A 0B8 and Molecular Forecaster Inc., 969 Marc-Aurele Fortin, Laval, Qc, Canada, H7L 6H9.
Curr Pharm Des. 2014;20(20):3360-72. doi: 10.2174/13816128113199990606.
A large number of research articles describe novel methodologies of docking and/or scoring methods. An even larger number of publications report the successful use of these methods in the identification of novel hit molecules. What is less documented is the application of docking methods in other areas. We review herein the application of docking methods to not only hit identification but also to de novo design, fragment-based drug discovery, lead optimization, metabolism prediction, off-target binding, selectivity, protein structure prediction and drug-drug interaction.
大量研究文章描述了对接和/或评分方法的新方法。更多的出版物报道了这些方法在鉴定新型活性分子中的成功应用。对接方法在其他领域的应用记录较少。我们在此回顾对接方法不仅在活性分子鉴定中的应用，还包括从头设计、基于片段的药物发现、先导优化、代谢预测、脱靶结合、选择性、蛋白质结构预测和药物-药物相互作用。
