The molecular descriptor is the final result of a logic and mathematical procedure which transforms chemical information encoded within a symbolic representation of a molecule into a useful number or the result of some standardized experiment...

Author: Roberto Todeschini

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The concept of molecular structure is one the most important concepts in the development of the scientific knowledge of the XX century. As a matter of fact the reasoning based on the molecular structure has been the main engine for the great development of physical chemistry, molecular physics, organic chemistry, quantum chemistry, chemical synthesis, polymer chemistry, medicinal chemistry. By definition, a system is complex when...

Author: Roberto Todeschini

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Several scientists are involved in searching for new molecular descriptors able to catch new aspects of the molecular structure. This kind of research involves creativity and imagination together with solid theoretical basis to obtain numbers with some structural chemical meaning. A molecular descriptor can be more or less useful, simple, interpretable, etc., but, in any case, it has to fulfil some mathematical requirements. In particular, the basic properties a molecular descriptor MUST HAVE are...

Author: Roberto Todeschini

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A list of relevant papers dealing with history and general considerations about the molecular descriptors.

Author: Roberto Todeschini

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How to make useful regression model reports and avoid unuseful things: simple definitions of some common regression quantities (coefficient of determination, error standard deviation, F-ratio test in regression, Predictive Error Sum of Squares), examples of questionable regression summaries and proposals of good summaries for regression models.

Author: Roberto Todeschini

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