title: Synthesis, bioassay, and molecular field topology analysis of diverse vasodilatory heterocycles.
abstract: A diverse training set composed of 76 in-house synthesized and 61 collected from the literature was subjected to molecular field topology analysis. This resulted in a high-quality quantitative structure-activity relationships model (R² = 0.932, Q² = 0.809) which was used for the topological functional core identification and prediction of vasodilatory activity of 19 novel pyridinecarbonitriles, which turned out to be active in experimental bioassay.
authors: Department of Chemistry, University of Florida , Gainesville, Florida 32611-7200, United States.
authors: Polina V
authors: PV
authors: Oliferenko
authors: Alexander A
authors: AA
authors: Oliferenko
authors: Adel S
authors: AS
authors: Girgis
authors: Dalia O
authors: DO
authors: Saleh
authors: Aladdin M
authors: AM
authors: Srour
authors: Riham F
authors: RF
authors: George
authors: Girinath G
authors: GG
authors: Pillai
authors: Chandramukhi S
authors: CS
authors: Panda
authors: C Dennis
authors: CD
authors: Hall
authors: Alan R
authors: AR
authors: Katritzky
mesh_terms: D001681:Biological Assay; D006571:Heterocyclic Compounds / Q000737:chemistry / Q000494:pharmacology*; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D014665:Vasodilator Agents / Q000737:chemistry / Q000494:pharmacology*
chemical_list: D006571:Heterocyclic Compounds; D014665:Vasodilator Agents