We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
3D QSAR investigations on locomotor activity of 5--cyano--N1,6--disubstituted 2--thiouracil derivatives.
- Authors
Kuchekar, Bhanudas S.; Pore, Yogesh V.
- Abstract
Three dimensional quantitative structure activity relationship (3D QSAR) investigations were carried out on a series of 5--cyano--N1,6--disubstituted 2--thiouracil derivatives for their locomotor activity. The structures of all compounds were built on a workspace of VlifeMDS3.5 molecular modeling software and 3D QSAR models were generated by applying a partial least square (PLS) linear regression analysis coupled with a stepwise variable selection method. Both derived models were found to be statistically significant in terms of regression and internal and external predictive ability (r² = 0.9414 and 0.8511, q² = 0.8582 and 0.6222, pred_r² = 0.5142 and 0.7917). The QSAR models indicated that both electrostatic and steric interaction energies were contributing significantly to locomotor activity of thiouracil derivatives.
- Subjects
STRUCTURE-activity relationships; DRUG derivatives; URACIL; LEAST squares; REGRESSION analysis
- Publication
Humanity & Society, 2010, Vol 34, Issue 2, p168
- ISSN
0160-5976
- Publication type
Article