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|Title:||CHEMOINFORMATICS ANALYSIS, PREDICTION AND EXPERIMENTAL TEST OF PHARMACOLOGICAL PROPERTIES OF BIOACTIVE SMALL MOLECULES||Authors:||CHEN SHANGYING||Keywords:||Chemoinformatics approach, Machine learning, Pharmacological properties, Virtual screening, Kinase inhibitors, Cancer||Issue Date:||18-Aug-2016||Citation:||CHEN SHANGYING (2016-08-18). CHEMOINFORMATICS ANALYSIS, PREDICTION AND EXPERIMENTAL TEST OF PHARMACOLOGICAL PROPERTIES OF BIOACTIVE SMALL MOLECULES. ScholarBank@NUS Repository.||Abstract:||Drug development seeks to find bioactive agents which possess desirable pharmacodynamics, pharmacokinetic and toxicological properties. Historically, the primary reason for the failure of a drug candidate is due to late determination of the undesirable pharmacological properties. Therefore, methods or tools that can predict pharmacological properties will be desirable for identifying potential candidates with appropriate properties in earlier stages. The development of such methods will enable the research to focus on the most promising drug candidates. With the advance of computational sciences, chemoinformatics approaches have been extensively explored for analysis and predicting various pharmacological properties of small bioactive molecules. Thus, this work aims at the development of efficient and reliable in silico approaches for identifying and predicting specific pharmacological properties of small molecules and validation of some of these approaches through experimentation.||URI:||http://scholarbank.nus.edu.sg/handle/10635/135959|
|Appears in Collections:||Ph.D Theses (Open)|
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