Simulated annealing with QSAR

We have applied kNN (Zheng and Tropsha 2000) and simulated annealing - partial least squares (SA-PLS) (Cho et al. 1998) QSAR approaches to a dataset of 48 chemically diverse functionalized amino acids (FAAs) with anticonvulsant activity that were synthesized previously, and successful QSAR models of FAA anticonvulsants have been developed (Shen et al. 2002). Both methods utilized multiple descriptors such as molecular connectivity indices or atom-pair descriptors, which are derived from two-dimensional molecular topology. QSAR models with high internal accuracy were generated, with leave-one-out cross-validated (q ) values rang-... 

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