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Computational Approaches in Preclinical Studies on Drug Discovery and Development

Fengxu Wu, Yuquan Zhou, Langhui Li, Xianhuan Shen, Ganying Chen, Xiaoqing Wang, Xianyang Liang, Mengyuan Tan, Zunnan Huang
2020 Frontiers in Chemistry  
Because undesirable pharmacokinetics and toxicity are significant reasons for the failure of drug development in the costly late stage, it has been widely recognized that drug ADMET properties should be  ...  Then, we perform a systematic classification and description of the databases and software commonly used for ADMET prediction.  ...  / Metabolism and Transport Database Pharmaco Kinetics Knowledge Base (PKKB) TABLE 2 | 2 Some auxiliary databases for ADMET prediction.MetaADEDBFree A comprehensive database of adverse drug reactions  ... 
doi:10.3389/fchem.2020.00726 pmid:33062633 pmcid:PMC7517894 fatcat:eaowpr56dbccbdpovcpm7t23se

Computational methods for drug design and discovery: focus on China

Mingyue Zheng, Xian Liu, Yuan Xu, Honglin Li, Cheng Luo, Hualiang Jiang
2013 TIPS - Trends in Pharmacological Sciences  
For each selected method, a short background precedes an assessment of the method with respect to the needs of drug discovery, and, in particular, work from China is highlighted.  ...  Application of these methods spans a wide range, from drug target identification to hit discovery and lead optimization.  ...  In a recent contribution, they developed a combined database PKKB (PharmacoKinetics Knowledge Base) [72] , collecting structures, pharmacological information, important experimental or predicted physiochemical  ... 
doi:10.1016/ pmid:24035675 pmcid:PMC7126378 fatcat:beegy5gxh5ex5nv2kablrzzqb4