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

Alla P Toropova; Andrey A Toropov; Emilio Benfenati; Danuta Leszczynska; Jerzy Leszczynski

doi:10.2174/1871520618666181025122318

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

Anticancer Agents Med Chem. 2019;19(2):148-153. doi: 10.2174/1871520618666181025122318.

Authors

Alla P Toropova¹, Andrey A Toropov¹, Emilio Benfenati¹, Danuta Leszczynska², Jerzy Leszczynski³

Affiliations

¹ Department of Environmental Health Science, Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via La Masa 19, 20156 Milano, Italy.
² Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental; Engineering, Jackson State University, 1325 Lynch Street, Jackson, MS 39217-0510, United States.
³ Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1400 J. R. Lynch Street, P.O. Box 17910, Jackson, MS 39217, United States.

PMID: 30360729
DOI: 10.2174/1871520618666181025122318

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

Publication types

Research Support, Non-U.S. Gov't
Review

MeSH terms

Antineoplastic Agents / chemistry*
Antineoplastic Agents / pharmacology
Drug Evaluation, Preclinical
Humans
Monte Carlo Method
Neoplasms / drug therapy*
Neural Networks, Computer*
Quantitative Structure-Activity Relationship

Substances

Antineoplastic Agents