Virtual Screening of Anti-Cancer Compounds: Application of Monte Carlo Technique

Author(s): Alla P. Toropova* , Andrey A. Toropov , Emilio Benfenati , Danuta Leszczynska , Jerzy Leszczynski .

Journal Name: Anti-Cancer Agents in Medicinal Chemistry

Volume 19 , Issue 2 , 2019

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Graphical Abstract:


Possibility and necessity of standardization of predictive models for anti-cancer activity are discussed. The hypothesis about rationality of common quantitative analysis of anti-cancer activity and carcinogenicity is developed. Potential of optimal descriptors to be used as a tool to build up predictive models for anti-cancer activity is examined from practical point of view. Various perspectives of application of optimal descriptors are reviewed. Stochastic nature of phenomena which are related to carcinogenic potential of various substances can be successfully detected and interpreted by the Monte Carlo technique. Hypothesises related to practical strategy and tactics of the searching for new anticancer agents are suggested.

Keywords: QSAR, SMILES, anti-cancer activity, Monte Carlo method, CORAL software, virtual screening.

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Year: 2019
Page: [148 - 153]
Pages: 6
DOI: 10.2174/1871520618666181025122318
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