title: Application of molecular topology for the prediction of reaction yields and anti-inflammatory activity of heterocyclic amidine derivatives.
abstract: Topological-mathematical models based on multiple linear regression analyses have been built to predict the reaction yields and the anti-inflammatory activity of a set of heterocylic amidine derivatives, synthesized under environmental friendly conditions, using microwave irradiation. Two models with three variables each were selected. The models were validated by cross-validation and randomization tests. The final outcome demonstrates a good agreement between the predicted and experimental results, confirming the robustness of the method. These models also enabled the screening of virtual libraries for new amidine derivatives predicted to show higher values of reaction yields and anti-inflammatory activity.
authors.affiliation: Molecular Connectivity and Drug Design Research Unit, Faculty of Pharmacy, Department of Physical Chemistry, University of Valencia Avd, V.A. Estellés, s/n 46100-Burjassot, Valencia, Spain; E-Mails: jorpla3@alumni.uv.es (J.P.-F.); galloma@alumni.uv.es (M.G.-L.); jorge.galvez@uv.es (J.G.).
authors.forename: Jordi
authors.initials: J
authors.lastname: Pla-Franco
authors.forename: María
authors.initials: M
authors.lastname: Gálvez-Llompart
authors.forename: Jorge
authors.initials: J
authors.lastname: Gálvez
authors.forename: Ramón
authors.initials: R
authors.lastname: García-Domenech
mesh_terms: D000465:Algorithms; D000578:Amidines / Q000737:chemistry*; D000893:Anti-Inflammatory Agents / Q000737:chemistry*; D006573:Heterocyclic Compounds, 1-Ring / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000578:Amidines; D000893:Anti-Inflammatory Agents; D006573:Heterocyclic Compounds, 1-Ring