CP-MLR/PLS directed quantitative structure-activity relationship study on the histamine H3 receptor binding affinity: The cyclohexylamine based series

The histamine H3 receptor binding affinities of cyclohexylamine derivatives has been analysed with the topological and molecular features from Dragon software. Analysis structural in conjunction biological endpoints combinatorial protocol multiple linear regression (CP-MLR) led to identification 26 descriptors for modelling activity. study clearly suggested role atomic properties such as mass, electronegativity or charge content, polarizability, van der Waals volume, average valence connectivity index chi-5 absence number acceptor atoms H-bonds (N, O, F) type functionality optimise affinity titled compounds. models developed participating advocate that substituent groups cylohexylamine moiety hold scope further modification optimization affinity. these partial least squares (PLS) highlighted their relative significance modulating response. selected are enriched information corresponding activity when compared remaining ones. Applicability domain analysis revealed model matches high quality parameters good fitting power capability assessing external data all compounds was within applicability proposed were evaluated correctly.