Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/119854
Title: CHARACTERIZATION OF BIOLOGICALLY AND THERAPEUTICALLY RELEVANT COMPOUNDS FROM STRUCTURE AND TARGET PERSPECTIVES
Authors: ZHANG CHENG
Keywords: therapeutic compound, similarity, database construction, machine learning, binding affinity prediction, G protein-coupled receptor
Issue Date: 30-Sep-2014
Source: ZHANG CHENG (2014-09-30). CHARACTERIZATION OF BIOLOGICALLY AND THERAPEUTICALLY RELEVANT COMPOUNDS FROM STRUCTURE AND TARGET PERSPECTIVES. ScholarBank@NUS Repository.
Abstract: BIOLOGICALLY AND THERAPEUTICALLY RELEVANT COMPOUNDS INCLUDE DRUGS, BIOACTIVE COMPOUNDS, FOOD INGREDIENTS AND ADDITIVES, AGROCHEMICALS, METABOLITES, NATURAL PRODUCTS, AND TOXIC SUBSTANCES, WHICH OCCUPY SPECIAL PLACES IN THE CHEMICAL SPACE WITH SPECIFIC STRUCTURAL AND PHYSICOCHEMICAL FEATURES FOR PRODUCING PHYSIOLOGICAL OR THERAPEUTIC FUNCTIONS ON LIVING ORGANISMS OR FOR THE METABOLISM BY LIVING SYSTEMS. THESE COMPOUNDS HAVE COMMON FEATURES FOR BINDING TO BIOLOGICAL MACROMOLECULES. IN THIS THESIS, CHARACTERIZATION METHODS FOR BIOLOGICALLY AND THERAPEUTICALLY RELEVANT COMPOUNDS ARE DEVELOP TO CHARACTERIZE THEIR INTERACTION AGAINST MOLECULAR TARGETS, THEIR STRUCTURAL SIMILARITY WITH RESPECT TO THEIR FUNCTIONAL CATEGORIES, AS WELL AS TWO-DIMENSIONAL ACTIVITY PROFILE LINKING TARGET SEQUENCE SIMILARITY WITH LIGAND STRUCTURE SIMILARITY. THESE EFFORTS EXTENDED THE ORGANIZATION OF BIOLOGICALLY AND THERAPEUTICALLY RELEVANT COMPOUNDS TO COMPREHENSIVE COVERAGE OF FUNCTIONAL CATEGORIES BY SIMILARITY
URI: http://scholarbank.nus.edu.sg/handle/10635/119854
Appears in Collections:Ph.D Theses (Open)

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