Application of variable anti-connectivity index to active sites. Modelling pK (a) values of aliphatic monocarboxylic acids

作者：Scavnicar A; Balaban A T; Pompe M^*

来源：SAR and QSAR in Environmental Research, 2013, 24(7): 553-563.

DOI：10.1080/1062936X.2012.751552

• partial graph
• pK(a)
• variable connectivity index
• organic acid

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 RMSCV error by about 30% (0.221 pK(a) units).

• 出版日期2013-7-1