Search results for "QuBiLS-MAS"

showing 3 items of 3 documents

Dry selection and wet evaluation for the rational discovery of new anthelmintics

2017

Helminths infections remain a major problem in medical and public health. In this report, atom-based 2D bilinear indices, a TOMOCOMD-CARDD (QuBiLs-MAS module) molecular descriptor family and linear discriminant analysis (LDA) were used to find models that differentiate among anthelmintic and non-anthelmintic compounds. Two classification models obtained by using non-stochastic and stochastic 2D bilinear indices, classified correctly 86.64% and 84.66%, respectively, in the training set. Equation 1(2) correctly classified 141(135) out of 165 [85.45%(81.82%)] compounds in external validation set. Another LDA models were performed in order to get the most likely mechanism of action of anthelmin…

0301 basic medicineBiophysicsNon-stochastic and stochastic atom-based bilinear indicesBilinear interpolationLDA-based QSAR modelQuBiLs-MAS module01 natural sciencesSet (abstract data type)03 medical and health sciencesMolecular descriptorStatisticsPhysical and Theoretical ChemistryMolecular BiologySelection (genetic algorithm)MathematicsFree and open source softwareTraining setTOMOCOMD-CARDD softwareExternal validationAnthelmintic activityAtom (order theory)Computational creeningCondensed Matter PhysicsLinear discriminant analysis0104 chemical sciencesIndazole010404 medicinal & biomolecular chemistry030104 developmental biologyLead generationMolecular Physics
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QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computati…

2017

Background In previous reports, Marrero-Ponce et al. proposed algebraic formalisms for characterizing topological (2D) and chiral (2.5D) molecular features through atom- and bond-based ToMoCoMD-CARDD (acronym for Topological Molecular Computational Design-Computer Aided Rational Drug Design) molecular descriptors. These MDs codify molecular information based on the bilinear, quadratic and linear algebraic forms and the graph-theoretical electronic-density and edge-adjacency matrices in order to consider atom- and bond-based relations, respectively. These MDs have been successfully applied in the screening of chemical compounds of different therapeutic applications ranging from antimalarials…

0301 basic medicineTheoretical computer scienceComputer scienceBilinear interpolationLibrary and Information SciencesTopologyLinear01 natural scienceslcsh:ChemistryToMoCoMD-CARDDDouble stochastic03 medical and health sciencesMatrix (mathematics)SoftwareQuadratic equationMolecular descriptorAtom/bond-based molecular descriptorPhysical and Theoretical ChemistryAlgebraic numberSimple stochasticFree and open source softwarelcsh:T58.5-58.64lcsh:Information technologybusiness.industryQSARMutual probability matricesComputer Graphics and Computer-Aided DesignRotation formalisms in three dimensions0104 chemical sciencesComputer Science Applications010404 medicinal & biomolecular chemistry030104 developmental biologylcsh:QD1-999CheminformaticsBilinear and quadratic indicesbusinessNon-stochasticSoftwareQuBiLS-MASJournal of cheminformatics
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QuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents

2015

The QuBiLs-MAS approach is used for the in silico modelling of the antifungal activity of organic molecules. To this effect, non-stochastic (NS) and simple-stochastic (SS) atom-based quadratic indices are used to codify chemical information for a comprehensive dataset of 2478 compounds having a great structural variability, with 1087 of them being antifungal agents, covering the broadest antifungal mechanisms of action known so far. The NS and SS index-based antifungal activity classification models obtained using linear discriminant analysis (LDA) yield correct classification percentages of 90.73% and 92.47%, respectively, for the training set. Additionally, these models are able to correc…

AntifungalQuantitative structure–activity relationshipAntifungal AgentsLinear discriminant analysismedicine.drug_classIn silicoAtom-based quadratic indicesQSAR modelQuantitative Structure-Activity RelationshipBioengineeringDrug developmentComputational biologyQuantitative structure activity relationVrtual screening antifungal agentDrug DiscoverymedicineComputer SimulationDrug identificationChemistryDrug discoveryLinear modelDiscriminant AnalysisGeneral MedicineLinear discriminant analysisCombinatorial chemistryChemistryTest setLinear ModelsMolecular MedicineQuBiLs-MAS softwareStatistical modelAntifungal agent
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