title: QuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents.
abstract: 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 correctly classify 92.16% and 87.56% of 706 compounds in an external test set. A comparison of the statistical parameters of the QuBiLs-MAS LDA-based models with those for models reported in the literature reveals comparable to superior performance, although the latter were built over much smaller and less diverse datasets, representing fewer mechanisms of action. It may therefore be inferred that the QuBiLs-MAS method constitutes a valuable tool useful in the design and/or selection of new and broad spectrum agents against life-threatening fungal infections.
authors.affiliation: a Computer-Aided Molecular 'Biosilico' Discovery and Bioinformatic Research International Network (CAMD-BIR-IN) , Cartagena de Indias , Bolivar , Colombia.|b Department of Microbiology , Chemical Bioactive Center, Central University of Las Villas , Villa Clara , Cuba.
authors.forename: R
authors.initials: R
authors.lastname: Medina Marrero
authors.affiliation: a Computer-Aided Molecular 'Biosilico' Discovery and Bioinformatic Research International Network (CAMD-BIR-IN) , Cartagena de Indias , Bolivar , Colombia.|c Grupo de Investigación en Estudios Químicos y Biológicos, Facultad de Ciencias Básicas , Universidad Tecnológica de Bolívar , Cartagena de Indias , Bolívar , Colombia.|d Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia , Universitat de València , Valencia , Spain.|h Grupo de Investigación Microbiología y Ambiente (GIMA) . Programa de Bacteriología, Facultad Ciencias de la Salud, Universidad de San Buenaventura , Calle Real de Ternera, 130010, Cartagena (Bolivar) , Colombia.
authors.forename: Y
authors.initials: Y
authors.lastname: Marrero-Ponce
authors.affiliation: a Computer-Aided Molecular 'Biosilico' Discovery and Bioinformatic Research International Network (CAMD-BIR-IN) , Cartagena de Indias , Bolivar , Colombia.|e Departamento de Química , Universidade Federal de Lavras , Lavras , MG , Brazil.
authors.forename: S J
authors.initials: SJ
authors.lastname: Barigye
authors.affiliation: a Computer-Aided Molecular 'Biosilico' Discovery and Bioinformatic Research International Network (CAMD-BIR-IN) , Cartagena de Indias , Bolivar , Colombia.
authors.forename: Y
authors.initials: Y
authors.lastname: Echeverría Díaz
authors.affiliation: c Grupo de Investigación en Estudios Químicos y Biológicos, Facultad de Ciencias Básicas , Universidad Tecnológica de Bolívar , Cartagena de Indias , Bolívar , Colombia.
authors.forename: R
authors.initials: R
authors.lastname: Acevedo-Barrios
authors.affiliation: a Computer-Aided Molecular 'Biosilico' Discovery and Bioinformatic Research International Network (CAMD-BIR-IN) , Cartagena de Indias , Bolivar , Colombia.|d Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia , Universitat de València , Valencia , Spain.|f Facultad de Ingeniería Ambiental , Universidad Estatal Amazónica , Puyo , Ecuador.
authors.forename: G M
authors.initials: GM
authors.lastname: Casañola-Martín
authors.affiliation: b Department of Microbiology , Chemical Bioactive Center, Central University of Las Villas , Villa Clara , Cuba.
authors.forename: M
authors.initials: M
authors.lastname: García Bernal
authors.affiliation: g Institut Universitari de Ciència Molecular, Universitat de València , Valencia , Spain.
authors.forename: F
authors.initials: F
authors.lastname: Torrens
authors.affiliation: d Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia , Universitat de València , Valencia , Spain.
authors.forename: F
authors.initials: F
authors.lastname: Pérez-Giménez
mesh_terms: D000935:Antifungal Agents / Q000737:chemistry*; D003198:Computer Simulation; D016002:Discriminant Analysis; D055808:Drug Discovery; D016014:Linear Models; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000935:Antifungal Agents
keywords: QSAR model; QuBiLs-MAS software; atom-based quadratic indices; linear discriminant analysis; virtual screening, antifungal agent