QSAR analysis for heterocyclic antifungals

Abstract:

We perform linear regression analyses on 1202 numerical descriptors that encode the various aspects of the topological, geometrical and electronic molecular structure with the aim of achieving the best QSAR relationship between the antifungal potencies against the Candida albicans strain and the structure of 96 heterocyclic ring derivatives. As a realistic application we employ the model found to pbkp_redict the biological activity for 60 non-yet measured compounds. © 2007 Elsevier Ltd. All rights reserved.

Año de publicación:

2007

Keywords:

• Molecular descriptors
• QSAR Theory
• Replacement method
• Antifungal potency

Fuente:

scopus