Highly predictive Topological Maximum Cross Correlation (TMACC) descriptors for the derivation of quantitative structure-activity relationships (QSARs) are presented, based on the widely used autocorrelation method. They require neither the calculation of three-dimensional conformations, nor an alignment of structures. Open source software for generating the TMACC descriptors is freely available from our website: http://comp.chem.nottingham.ac.uk/download/TMACC. We illustrate the interpretability of the TMACC descriptors, through the analysis of the QSARs of inhibitors of angiotensin converting enzyme (ACE) and dihydrofolate reductase. In the case of the ACE inhibitors, the TMACC interpretation shows features specific to C-domain inhibition, which have not been explicitly identified in previous QSAR studies.

Interpretable correlation descriptors for quantitative structure-activity relationships

240th National Meeting (2010)

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