Ten Years of the MIA-QSAR Strategy: Historical Development and Applications

Ten Years of the MIA-QSAR Strategy: Historical Development and Applications

Stephen Jones Barigye (Federal University of Lavras, Lavras, Brazil) and Matheus Puggina de Freitas (Federal University of Lavras, Lavras, Brazil)
DOI: 10.4018/IJQSPR.2016010103
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Abstract

It has been a decade since the introduction of the MIA-QSAR (acronym of Multivariate Image Analysis applied to Quantitative Structure Activity Relationship) method. While many successes have been achieved over the years, the path for the progressive development of this method has been far from straight; several hurdles have been encountered and corresponding solutions devised, some immediately and others gradually. This report offers a comprehensive treatise of the most relevant stages in the historical development of the MIA-QSAR strategy. New challenges and future prospects are also discussed.
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Theoretical Structure Of The Mia-Qsar Descriptors

The MIA-QSAR descriptors are in fact pixels of chemical structural images (i.e. the image pixels are considered as the descriptors) and are obtained as follows. For a given set of n chemical structures, with a common substructure or moiety (i.e. basic molecular scaffold), these are drawn on an m × l (same size) canvas and saved as images, separately. Subsequently, the chemical images are aligned with respect to a common coordinate forming a 3-way n × m × l Multi Variate Image (MVI). Later, the MVI is unfolded to form a 2-way n × (m × l) data matrix; with n rows and m × l columns (see Figure 1 for illustration). Since pixels can be described numerically, their coordinates in an image give rise to chemical drawings (chemical structures with different substituents in varying positions) and, therefore, distinct data matrices for each compound are obtained, which explain the variance in the properties block (dependent variables).

Figure 1.

Workflow followed in the generation of the MIA-QSAR descriptors

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