Modeling of lipophilicity of some organic compounds using structural and topological indices
Vijay K. Agrawal, Vinay K. Dubey, Basheerulla Shaik, Jyoti Singh, Kamana Singh, Padmakar V. Khadikar · Zenodo (CERN European Organization for Nuclear Research) · 2009
QSAR and Computer Chemical Laboratories, A. P. S. University, Rewa-486 003, Madhya Pradesh, India E-mail : [email protected], [email protected] Research Division, Laxmi Fumigation and Pest Control Pvt. Ltd., 3, Khatipura, lndore-452 007, Madhya Pradesh, India E-mail : [email protected] Manuscript received 22 April 2008. accepted 19 December 2008 In the present work we have considered miscellaneous set of 48 compounds and modeled their log P using classical as well as topological descriptors. The results indicate that the estimation (modeling) of Jog P is very much effective when the structural and topological descriptors are used together. The most appropriate model for the estimation (modeling) of log P indicated that by using the combination of structural and topological descriptors the results account for 93% variation in log P.