Abstract:
:A 3D QSAR analysis has been performed on a series of 67 benzodiazepine analogues reported as gamma-secretase inhibitors using molecular field analysis (MFA), with G/PLS to predict steric and electrostatic molecular field interaction for the activity. The MFA study was carried out using a training set of 54 compounds. The predictive ability of model developed was assessed using a test set of 13 compounds (r(2) pred as high as 0.729). The analyzed MFA model has demonstrated a good fit, having r(2) value of 0.858 and cross validated coefficient, r(2)cv value as 0.790. The analysis of the best MFA model provided insight into possible modification of the molecules for better activity.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Sammi T,Silakari O,Ravikumar Mdoi
10.1007/s00894-008-0361-5subject
Has Abstractpub_date
2009-04-01 00:00:00pages
343-8issue
4eissn
1610-2940issn
0948-5023journal_volume
15pub_type
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