Exploring QSARs of Some Analgesic Compounds by PC-ANN

Quantitative Structure-Electrochemistry Relationship Study of Some Organic Compounds Using PC-ANN and PCR

Internet Electron. J. Mol. Des. 2003, 1, 000–000 Abstract Motivation. A QSPR analysis has been conducted on the half-wave reduction potential (E1/2) of a diverse set of organic compounds by means of principal component regression (PCR) and principal component-artificial neural network (PC-ANN) modeling method. Genetic algorithm was employed as a factor selection procedure for both modeling meth...

Exploring MIA-QSARs for farnesyltransferase inhibitory effect of antimalarial compounds refined by docking simulations

Two series of farnesyltransferase (FTase) inhibitors were grouped and their antimalarial activities modeled by means of multivariate image analysis applied to quantitative structure-activity relationship (MIA-QSAR). A reliable model was achieved, with r for calibration, external prediction and leave-one-out cross-validation of 0.96, 0.87 and 0.83, respectively. Therefore, biological activities ...

QSARs of some novel isosteric heterocyclics with antifungal activity.

QSAR analysis of a set of previously synthesized 2,5,6-trisubstituted benzoxazole, benzimidazole and 2-substituted oxazolo(4,5-b)pyridine derivatives tested for growth inhibitory activity against Candida albicans, was performed by using the computer-assisted multiple regression procedure. The activity contributions for either heterocyclic ring systems or substituent effects of these compounds w...

detection of volatile compounds of medicinal plants with some nano-sorbents using modified or new methodologies and investigation of antioxidant activity of their methanolic extracts

in this work, a novel and fast method for direct analysis of volatile compounds (davc) of medicinal plants has been developed by holding a filament from different parts of a plant in the gc injection port. the extraction and analysis of volatile components of a small amount of plant were carried out in one-step without any sample preparation. after optimization of temperature, extraction time a...

Synthesis and pharmacological evaluation of some new analgesic and anti-inflammatory molecules as lead compounds