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The acceleration of development of molecular modeling by the digitalization of chemical information and standardization of model validation protocols

Molecular modelling is an ever-increasing and very important research sub-field in chemistry, drug design, life and environmental sciences in transferring and archiving the chemical knowledge into the digital form. The final developed model is a mathematical equation, or nowadays often computational method available for the use as a web server or computer program. Some of the models like Quantitative Structure-Activity Relationships (QSARs) found application in environmental protection by regulatory agencies both in the US and in the EU. QSARs are methods for estimating properties of a chemical from its molecular structure and have the potential to provide information on hazards of chemicals while reducing time, monetary cost and animal testing. [1] The development of a QSAR model starts with a large set of reliable chemical structures and experimental data. If the data set is larger, and if the experimental data were measured with higher accuracy, then the developed model and conclusions based on it will be more significant. For many modern chemical models, it is not easy to give a clear interpretation, and also, they often suffer from overfitting. Moreover, proper validation of the expected accuracy of models in an application on a new data set is not an easy task. OECD initiated in 1990 a project devoted to the evaluation of the predictive power of the QSAR models development of regulatory procedures for the use of QSARs to predict the toxicity of chemicals.[1] Improvement of models and modelling procedure in the strong connection of chemistry, mathematical statistics, and computer science will help to enter into the digital chemistry era with more significant models and chemical information. The IUPAC activities in the standardization of digital form of chemical data, information and databases, in an increase of the size and quality of database of chemical relevance, and (together with OECD) in the standardization of validation parameters and modelling procedures could strongly support the development of QSARs and molecular modelling.

molecular modelling ; QSARs ; digitalization of chemical information ; standardization of chemical dana ; model validation protocols

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