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 predict the biological activity for 60 non-yet measured compounds.
Publication types
-
Research Support, Non-U.S. Gov't
MeSH terms
-
Algorithms
-
Antifungal Agents / chemical synthesis*
-
Antifungal Agents / pharmacology*
-
Candida albicans / drug effects
-
Computational Biology
-
Data Interpretation, Statistical
-
Heterocyclic Compounds / chemical synthesis*
-
Heterocyclic Compounds / pharmacology*
-
Microbial Sensitivity Tests
-
Models, Molecular
-
Models, Statistical
-
Quantitative Structure-Activity Relationship
-
Regression Analysis
Substances
-
Antifungal Agents
-
Heterocyclic Compounds