QSAR modeling of the antifungal activity against Candida albicans for a diverse set of organic compounds.
The molecular structures of 83 diverse organic compounds are correlated by a quantitative structure-activity relationship (QSAR) to their minimum inhibitor concentrations (MIC expressed as log(1/MIC)), involving 6 descriptors with R(2)=0.788, F=47.140, s(2)=0.130. A novel QSAR development technique is utilized combining advantages of the two frequently applied methods. The topological, electronic, geometrical, and hybrid type descriptors for the compounds were calculated by CODESSA PRO software.
Katritzky
Alan R
AR
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. katritzky@chem.ufl.edu
Slavov
Svetoslav H
SH
Dobchev
Dimitar A
DA
Karelson
Mati
M
D000935:Antifungal Agents / Q000737:chemistry* / Q000494:pharmacology; D002176:Candida albicans / Q000187:drug effects*; D008826:Microbial Sensitivity Tests; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D012984:Software
D000935:Antifungal Agents; D009930:Organic Chemicals