0000000000328915

AUTHOR

Carlos A. Brizuela

showing 2 related works from this author

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

2019

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…

Theoretical computer science010304 chemical physicsbusiness.industryGeneral Chemical EngineeringComputationGeneral ChemistryTensor algebraLibrary and Information Sciences01 natural sciences0104 chemical sciencesComputer Science ApplicationsWeighting010404 medicinal & biomolecular chemistryMatrix (mathematics)Software0103 physical sciencesPrincipal component analysisData pre-processingUser interfacebusinessJournal of Chemical Information and Modeling
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Smoothed Spherical Truncation based on Fuzzy Membership Functions: Application to the Molecular Encoding.

2019

A novel spherical truncation method, based on fuzzy membership functions, is introduced to truncate interatomic (or interaminoacid) relations according to smoothing values computed from fuzzy membership degrees. In this method, the molecules are circumscribed into a sphere, so that the geometric centers of the molecules are the centers of the spheres. The fuzzy membership degree of each atom (or aminoacid) is computed from its distance with respect to the geometric center of the molecule, by using a fuzzy membership function. So, the smoothing value to be applied in the truncation of a relation (or interaction) is computed by averaging the fuzzy membership degrees of the atoms (or aminoacid…

010304 chemical physicsRelation (database)TruncationGeneral Chemistry010402 general chemistry01 natural sciencesFuzzy logic0104 chemical sciencesSet (abstract data type)Computational MathematicsEncoding (memory)Molecular descriptor0103 physical sciencesPrincipal component analysisAlgorithmSmoothingMathematicsJournal of computational chemistry
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