MuLiMs-MCoMPAs: A Novel Multiplatform Framework to Compute Tensor Algebra-Based Three-Dimensional Protein Descriptors.

ABSTRACT

This report introduces the MuLiMs-MCoMPAs software (acronym for Multi-Linear Maps based on N-Metric and Contact Matrices of 3D Protein and Amino-acid weightings), designed to compute tensor-based 3D protein structural descriptors by applying two- and three-linear algebraic forms. Moreover, these descriptors contemplate generalizing components such as novel 3D protein structural representations, (dis)similarity metrics, and multimetrics to extract geometrical related information between two and three amino acids, weighting schemes based on amino acid properties, matrix normalization procedures that consider simple-stochastic and mutual probability transformations, topological and geometrical cutoffs, amino acid, and group-based MD calculations, and aggregation operators for merging amino acidic and group MDs. The MuLiMs-MCoMPAs software, which belongs to the ToMoCoMD-CAMPS suite, was developed in Java (version 1.8) using the Chemistry Development Kit (CDK) (version 1.4.19) and the Jmol libraries. This software implemented a divide-and-conquer strategy to parallelize the computation of the indices as well as modules for data preprocessing and batch computing functionalities. Furthermore, it consists of two components (i) a desktop-graphical user interface (GUI) and (ii) an API library. The relevance of this novel approach is demonstrated through two analyses that considered Shannon's entropy-based variability and a principal component analysis. These studies showed that the MuLiMs-MCoMPAs' three-linear descriptor family contains higher informational entropy than several other descriptors generated with available computation tools. Moreover, the MuLiMs-MCoMPAs indices capture additional orthogonal information to the one codified by the available calculation approaches. As a result, two sets of suggested theoretical configurations that contain 13648 two-linear indices and 20263 three-linear indices are available for download at tomocomd.com . Furthermore, as a demonstration of the applicability and easy integration of the MuLiMs library into a QSAR-based expert system, a software application (ProStAF) was generated to predict SCOP protein structural classes and folding rate. It can thus be anticipated that the MuLiMs-MCoMPAs framework will turn into a valuable contribution to the chem- and bioinformatics research fields.