title: Application of variable anti-connectivity index to active sites. Modelling pK(a) values of aliphatic monocarboxylic acids.
abstract: A partial distance-weighted variable anti-connectivity topological index was introduced for modelling pK(a) values of 31 aliphatic carboxylic acids and haloalkyl-carboxylic acids. The partial distance-weighted variable anti-connectivity index showed superior modelling capabilities compared with the index calculated from the complete graph, because it is capable of accounting correctly for the intramolecular interactions of unconnected vertices to specific bond strengths (active site), thereby improving the RMS(CV) error by about 30% (0.221 pK(a) units).
authors.affiliation: Faculty of Chemistry and Chemical Technology, University of Ljubljana, Ljubljana, Slovenia.
authors.forename: A
authors.initials: A
authors.lastname: Sčavničar
authors.forename: A T
authors.initials: AT
authors.lastname: Balaban
authors.forename: M
authors.initials: M
authors.lastname: Pompe
mesh_terms: D002264:Carboxylic Acids / Q000737:chemistry* / Q000378:metabolism*; D020134:Catalytic Domain; D005227:Fatty Acids / Q000737:chemistry* / Q000378:metabolism*; D007700:Kinetics; D021281:Quantitative Structure-Activity Relationship
chemical_list: D002264:Carboxylic Acids; D005227:Fatty Acids