Multidimensional Consensus QSAR: A Step towards Integrating CoMFA, CoMSIA with Traditional QSAR Methodologies (Supplementary Data)

Title: Multidimensional Consensus QSAR: A Step towards Integrating CoMFA, CoMSIA with Traditional QSAR Methodologies (Supplementary Data)

Volume: 5 Issue: 8

Author(s): P. Dewangan, S. M. Verma, A. Basu and Venkatesan J.

Affiliation:

Keywords: Consensus QSAR, CoMFA, CoMSIA, NMDA receptor, N,N-bis substituted guanidines

Abstract: A consensus QSAR combining traditional 2D-QSAR with CoMFA and CoMSIA was developed for N, N- bis substituted guanidines reported with NMDA receptor ion channel blocker activity. Two new statistics r2 wμp (leverage weighted mean r2 pred) and r2 μp (mean r2 pred) were defined. A slight improvement in predictive ability was observed for all the combinations while using r2 wμp (0.630, 0.691, 0.672) rather than r2 μp (0.622, 0.644, 0.658) however the approach has to be validated using more datasets.

Cite this article as:

Dewangan P., Verma M. S., Basu A. and J. Venkatesan, Multidimensional Consensus QSAR: A Step towards Integrating CoMFA, CoMSIA with Traditional QSAR Methodologies (Supplementary Data), Letters in Drug Design & Discovery 2008; 5 (8) . https://dx.doi.org/10.2174/157018008786898563