Comparative molecular similarity index analysis CoMSIA

Klebe, G. and Abraham, U. (1999). Comparative Molecular Similarity Index Analysis (CoMSIA) to Study Hydrogen-Bonding lYoperties and to Score Combinatorial Libraries. J.ComputAid. Molec.Des., 13,1-10. [Pg.600]

Doytchinova, LA. and Flower, D.R. (2002) A comparative molecular similarity index analysis (CoMSIA) study identifies an HLA-A2 binding supermotif./. Comput. Aid. Mol. Des., 16,535—544. [Pg.1026]

Klebe G, Abraham U (1999) Comparative molecular similarity index analysis (CoMSIA) to study hydrogen-bonding properties and to score combinatorial libraries. J Comput-Aided Mol Des 13(1) 1-10... [Pg.457]

CoMSIA (comparative molecular similarity index analysis) is a recent development from CoMFA and does not suffer from the alignment problem. It has been used to model hERG potassium channel inhibition by drugs [59] and the toxicity of phenylsulfonyl carboxylates [60], organophosphates [61], and polybrominated diphenyl ethers [62], with results comparable to those from CoMFA. [Pg.481]

CoMSIA Comparative molecular similarity index analysis... [Pg.44]

CoMSIA Comparative Molecular Similarity Index Analysis... [Pg.150]

Statistical characteristics of CMF models obtained for these data sets were compared with the same characteristics built for corresponding data sets using the common 3D-QSAR methods, CoMFA (Comparative Molecular Fields Analysis) [18] and CoMSIA (Comparative Molecular Similarity Index Analysis) [24], based on the use of molecular fields. Data on CoMFA and CoMSIA models were taken from Ref. [25]. [Pg.442]