The Monte Carlo Method as a Tool to Build up Predictive QSPR/QSAR

Author(s): Andrey A. Toropov*, Alla P. Toropova

Journal Name: Current Computer-Aided Drug Design

Volume 16 , Issue 3 , 2020

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Graphical Abstract:


Abstract:

Background: The Monte Carlo method has a wide application in various scientific researches. For the development of predictive models in a form of the quantitative structure-property / activity relationships (QSPRs/QSARs), the Monte Carlo approach also can be useful. The CORAL software provides the Monte Carlo calculations aimed to build up QSPR/QSAR models for different endpoints.

Methods: Molecular descriptors are a mathematical function of so-called correlation weights of various molecular features. The numerical values of the correlation weights give the maximal value of a target function. The target function leads to a correlation between endpoint and optimal descriptor for the visible training set. The predictive potential of the model is estimated with the validation set, i.e. compounds that are not involved in the process of building up the model.

Results: The approach gave quite good models for a large number of various physicochemical, biochemical, ecological, and medicinal endpoints. Bibliography and basic statistical characteristics of several CORAL models are collected in the present review. In addition, the extended version of the approach for more complex systems (nanomaterials and peptides), where behaviour of systems is defined by a group of conditions besides the molecular structure is demonstrated.

Conclusion: The Monte Carlo technique available via the CORAL software can be a useful and convenient tool for the QSPR/QSAR analysis.

Keywords: QSPR/QSAR, monte carlo method, CORAL software, index of ideality of correlation, optimal descriptors, physicochemical.

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Toropov, A.A.; Toropova, A.P.; Raska, I., Jr; Benfenati, E.; Gini, G. QSAR modeling of endpoints for peptides which is based on representation of the molecular structure by a sequence of amino acids. Struct. Chem., 2012, 23(6), 1891-1904.
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Toropova, A.P.; Toropov, A.A. The index of ideality of correlation: A criterion of predictability of QSAR models for skin permeability? Sci. Total Environ., 2017, 586, 466-472.
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