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.