Interpretable correlation descriptors for quantitative structure-activity relationships

• Published in: Journal of cheminformatics Vol. 1; no. 1; p. 22
• Main Authors: Spowage, Benson M, Bruce, Craig L, Hirst, Jonathan D
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 24.12.2009; BioMed Central Ltd
• Subjects: Chemistry; Chemistry and Materials Science; Computational Biology/Bioinformatics; Computer Applications in Chemistry; Documentation and Information in Chemistry; Research Article; Theoretical and Computational Chemistry; Angiotensin Converting Enzyme; Angiotensin Converting Enzyme Inhibitor; Partial Little Square; QSAR Modelling; Enalaprilat
• ISSN: 1758-2946; 1758-2946
• DOI: 10.1186/1758-2946-1-22

Background The topological maximum cross correlation (TMACC) descriptors are alignment-independent 2D descriptors for the derivation of QSARs. TMACC descriptors are generated using atomic properties determined by molecular topology. Previous validation ( J Chem Inf Model 2007, 47 : 626-634) of the TMACC descriptor suggests it is competitive with the current state of the art. Results Here, we illustrate the interpretability of the TMACC descriptors, through the analysis of the QSARs of inhibitors of angiotensin converting enzyme (ACE) and dihydrofolate reductase (DHFR). 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. Conclusions The TMACC interpretation can provide new insight into the structure-activity relationships studied. Freely available, open source software for generating the TMACC descriptors can be downloaded from http://comp.chem.nottingham.ac.uk .