Key Laboratory of Pesticide & Chemical Biology, Ministry of Education, College of Chemistry , Central China Normal University , Wuhan 430079 , P.R. China.
International Joint Research Center for Intelligent Biosensor Technology and Health , Central China Normal University , Wuhan , 430079 , P.R. China.
J Chem Inf Model. 2018 Sep 24;58(9):1725-1730. doi: 10.1021/acs.jcim.8b00285. Epub 2018 Sep 6.
Structural analyses of drugs and pesticides can enable the identification of new bioactive compounds with novel and diverse scaffolds as well as improve our understanding of the bioactive fragment space. The Pesticide And Drug Fragments (PADFrag) database is a unique bioinformatic-cheminformatic cross-referencing resource that combines detailed bioactive fragment data and potential targets with a strong focus on quantitative, analytic, and molecular-scale information for the exploration of bioactive fragment space for drug discovery ( http://chemyang.ccnu.edu.cn/ccb/database/PADFrag/ ). The main applications of PADFrag are the analysis of the privileged structures within known bioactive molecules, ab initio molecule library design, and core fragment discovery for fragment-based drug design. Other potential applications include prediction of fragment interactions and general pharmaceutical research.
药物和农药的结构分析可以帮助识别具有新颖和多样化骨架的新型生物活性化合物，并提高我们对生物活性片段空间的理解。农药和药物片段（PADFrag）数据库是一个独特的生物信息化学交叉参考资源，它将详细的生物活性片段数据和潜在目标结合在一起，重点是定量、分析和分子尺度的信息，用于探索药物发现的生物活性片段空间（http://chemyang.ccnu.edu.cn/ccb/database/PADFrag/）。PADFrag 的主要应用包括分析已知生物活性分子中的特权结构、从头分子库设计以及基于片段的药物设计的核心片段发现。其他潜在的应用包括预测片段相互作用和一般药物研究。
