【摘 要】
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Shape comparing technologies based on Gaussian functions have been widely used in virtual screening of drug discovery.For efficiency,most of them adopt the first order Gaussian approximation,in which
【机 构】
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Research Center for Drug Discovery,School of Pharmaceutical Sciences,Sun Yat-sen University,132 East
【出 处】
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第九届IUPAC化学生物学国际研讨会暨第八届世界华人药物化学研讨会
论文部分内容阅读
Shape comparing technologies based on Gaussian functions have been widely used in virtual screening of drug discovery.For efficiency,most of them adopt the first order Gaussian approximation,in which the shape density of a molecule is represented as a simple add-up of all individual atomic shape densities.In the current work,the effectiveness of such an approximation is carefully analyzed,and a new modified approach,called Weighted Gaussian Algorithm,is proposed to improve the accuracy of the first order approximation.While keeping the simplicity and efficiency of the first order Gaussian approximation,the new method significantly improve the accuracy of molecular volume calculation and shape similarity calculations using hard-sphere model as the reference.
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