0000000000441204

AUTHOR

Ricardo Medina-marrero

showing 4 related works from this author

Protein linear indices of the ‘macromolecular pseudograph α-carbon atom adjacency matrix’ in bioinformatics. Part 1: Prediction of protein stability …

2005

Abstract A novel approach to bio-macromolecular design from a linear algebra point of view is introduced. A protein’s total (whole protein) and local (one or more amino acid) linear indices are a new set of bio-macromolecular descriptors of relevance to protein QSAR/QSPR studies. These amino-acid level biochemical descriptors are based on the calculation of linear maps on R n [ f k ( x m i ) : R n → R n ] in canonical basis. These bio-macromolecular indices are calculated from the kth power of the macromolecular pseudograph α-carbon atom adjacency matrix. Total linear indices are linear functional on R n . That is, the kth total linear indices are linear maps from R n to the scalar R [ f k …

Quantitative structure–activity relationshipClinical BiochemistryQuantitative Structure-Activity RelationshipPharmaceutical ScienceBiochemistryCombinatoricsViral ProteinsLinear formDrug DiscoveryLinear regressionViral Regulatory and Accessory ProteinsMolecular BiologyAlanineChemistryOrganic ChemistryTemperatureLinear modelComputational BiologyProteinsModels TheoreticalLinear discriminant analysisMatthews correlation coefficientRepressor ProteinsAmino Acid SubstitutionTopological indexMutationLinear algebraLinear ModelsMolecular MedicineSoftwareBioorganic & Medicinal Chemistry
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Atom, atom-type, and total nonstochastic and stochastic quadratic fingerprints: a promising approach for modeling of antibacterial activity.

2005

The TOpological MOlecular COMputer Design (TOMOCOMD-CARDD) approach has been introduced for the classification and design of antimicrobial agents using computer-aided molecular design. For this propose, atom, atom-type, and total quadratic indices have been generalized to codify chemical structure information. In this sense, stochastic quadratic indices have been introduced for the description of the molecular structure. These stochastic fingerprints are based on a simple model for the intramolecular movement of all valence-bond electrons. In this work, a complete data set containing 1006 antimicrobial agents is collected and presented. Two structure-based antibacterial activity classificat…

Quantitative structure–activity relationshipStochastic ProcessesMolecular modelDatabases FactualChemistryOrganic ChemistryClinical BiochemistryMolecular ConformationPharmaceutical ScienceAtom (order theory)Quantitative Structure-Activity RelationshipModels TheoreticalLinear discriminant analysisBiochemistryAnti-Bacterial AgentsSet (abstract data type)Quadratic equationSimple (abstract algebra)Drug DiscoveryMolecular MedicineComputer SimulationBiological systemMolecular BiologyAntibacterial agentBioorganicmedicinal chemistry
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In silicoAntibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach

2015

In the recent times, the race to cope with the increasing multidrug resistance of pathogenic bacteria has lost much of its momentum and health professionals are grasping for solutions to deal with the unprecedented resistance levels. As a result, there is an urgent need for a concerted effort towards the development of new antimicrobial drugs to stay ahead in the fight against the ever adapting bacteria. In the present report, antibacterial classification functions (models) based on the topological molecular computational design-computer aided >rational> drug design (TOMOCOMD-CARDD) atom-based non-stochastic and stochastic bilinear indices are presented. These models were built using the li…

Virtual screeningQuantitative structure–activity relationshipVirtual screeninglinear discriminant analysisLinear discriminant analysisQSARTOMOCOMD-CARDD softwareIn silicoDegrees of freedom (statistics)Bilinear interpolationNanotechnologyGeneral Chemistryatom-based bilinear indexvirtual screeningLinear discriminant analysisRange (mathematics)antibacterial activityAtom-based bilinear indexAntibacterial activityBiological systemAntibacterial activityMathematicsJournal of the Brazilian Chemical Society
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In silico Antibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach

2021

In the recent times, the race to cope with the increasing multidrug resistance of pathogenic bacteria has lost much of its momentum and health professionals are grasping for solutions to deal with the unprecedented resistance levels. As a result, there is an urgent need for a concerted effort towards the development of new antimicrobial drugs to stay ahead in the fight against the ever adapting bacteria. In the present report, antibacterial classification functions (models) based on the topological molecular computational design-computer aided ‘‘rational’’ drug design (TOMOCOMD-CARDD) atom-based non-stochastic and stochastic bilinear indices are presented. These models were built using the …

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