title: Search of a topological pattern to evaluate toxicity of heterogeneous compounds.
abstract: Molecular connectivity has been applied to the search of mathematical models able to predict the carcinogenic and teratogenic activity of a wide group of structurally heterogeneous compounds. Through the linear discriminant analysis and the diagrams of distribution of pharmacological activity, the classification criteria that minimizes the percentage of error are established. The easiness and speed of the calculation of the descriptors used in this work make the models developed useful in data bases containing a huge number of compounds.
authors.affiliation: Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Dpto de Química Física, Facultad de Farmacia, Universidad de Valencia, 46100 Burjassot, Valencia, Spain. ramon.garcia@uv.es
authors.forename: R
authors.initials: R
authors.lastname: García-Domenech
authors.forename: J V
authors.initials: JV
authors.lastname: de Julián-Ortiz
authors.forename: M J
authors.initials: MJ
authors.lastname: Duart
authors.forename: J M
authors.initials: JM
authors.lastname: García-Torrecillas
authors.forename: G M
authors.initials: GM
authors.lastname: Antón-Fos
authors.forename: I
authors.initials: I
authors.lastname: Ríos-Santamarina
authors.forename: C
authors.initials: C
authors.lastname: De Gregorio-Alapont
authors.forename: J
authors.initials: J
authors.lastname: Gálvez
mesh_terms: D016208:Databases, Factual; D005544:Forecasting; D016014:Linear Models; D008962:Models, Theoretical; D015394:Molecular Structure; D013329:Structure-Activity Relationship; D013723:Teratogens / Q000494:pharmacology / Q000633:toxicity*; D018675:Toxicity Tests
chemical_list: D013723:Teratogens