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Published on: June 6, 2015
Virtual Screening of Anti-Cancer Compounds: Application of Monte Carlo Technique
Alla P Toropova1, Andrey A Toropov1, Emilio Benfenati1
1Department of Environmental Health Science, Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via La Masa 19, 20156 Milano, Italy.
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.
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