3D-QSAR investigation of the tripos benchmark steroids and some protein-tyrosine kinase inhibitors of styrene type using the TDQ approach
✍ Scribed by Ulf Norinder
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- English
- Weight
- 737 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0886-9383
No coin nor oath required. For personal study only.
✦ Synopsis
The three-dimensional QSAR (TDQ) approach was used to study the Tnpos steroid data set and some protein-tyrosine b a s e inhibitors of styrene type. The TDQ protocol involves a conformational analysis and ngid object optimization of each investigated structure where the method of partial least squares (PLS) is used as the statisticai tool. Compound description is based on either a shape/hydrogen bonding charactenzation of Compass type or a non-bonded/electrostatic charactenzation of traditional molecular field analysis (MFA) type. The descnptor points were distributed on a surface or a grid that enclosed the structures.
Predictive 3D-QSAR models were derived for both data sets of compounds. However, the predictivities of the denved steroid models of new structures were more limited based on the traditional MFA parametrization compared with the models based on the shape/hydrogen bonding description. For the styrene data set only the TDQ models were predictive compared with the models denved using the traditional MFA protocol involving a fixed, single-conformer, orientation of the structures. O 1996 by John Wiley & Sons, Ltd.