A Computational Exploration of the Natural Product Chemical Space and Its Impact on Drug Discovery

来源 :中国上海第七届国际新药发明科技年会 | 被引量 : 0次 | 上传用户:lurnay
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  A large component of biologically relevant chemical molecules belongs to the category natural products.Traditionally,natural products have been the source of inspiration in drug discovery for,they have proven to be the richest source of novel compounds and an essential source of new efficient drugs.Natural products display unique diversity in architecture,biological activities and have astonishingly smart pharmacokinetic properties.Virtually all the endogenous compounds have complimentary targets to enable the living system to compete for the resources and struggle for existence.The probability that a natural product reaching the receptor site and interacting with it is subsequently high.These features make them highly privileged and interesting to explore them from drug design perspective and in the identification and development of new leads.To provide a guide for the identification of drug like natural products,a novel computational method to calculate quantitative score of drug likeness is required.A score that measures drug like properties of natural product molecules.The parameters considered for this computational score are the structural novelty,biodiversity,scaffold topologies and pharmaceutical relevance in cross validation experiments.
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