Optimization of Carbó molecular similarity index using gradient methods
Article first published online: 7 DEC 1998
Copyright © 1997 John Wiley & Sons, Inc.
Journal of Computational Chemistry
Volume 18, Issue 2, pages 151–158, 30 January 1997
How to Cite
McMahon, A. J. and King, P. M. (1997), Optimization of Carbó molecular similarity index using gradient methods. J. Comput. Chem., 18: 151–158. doi: 10.1002/(SICI)1096-987X(19970130)18:2<151::AID-JCC1>3.0.CO;2-U
- Issue published online: 7 DEC 1998
- Article first published online: 7 DEC 1998
- Manuscript Accepted: 26 APR 1996
- Manuscript Received: 30 NOV 1995
- EPSRC Quota Studentship
- Birkbeck College Research Grant
A steepest descent method for optimizing the Carbó molecular similarity index was 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. © 1997 by John Wiley & Sons, Inc.