✦ LIBER ✦
Optimization of Carb� molecular similarity index using gradient methods
✍ Scribed by McMahon, Alan J.; King, Paul M.
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 255 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
A steepest descent method for optimizing the Carbo molecular similarity index ẃas implemented and evaluated. Comparisons were made between this procedure and the extensively used simplex method. Several data sets were considered, and in each case the gradient method showed a substantial improvement in the time taken for the optimization to converge while comparable similarity values were obtained. In some cases, performance enhancements of up to an order of magnitude were observed.