Predicting the log of the partition coefficient P is a long-standing benchmark problem in Quantitative Structure-Activity Relationships (QSAR). In this paper we show that a relatively simple molecular representation (using 14 variables) can be combined with leading edge machine learning algorithms to predict logP on new compounds more accurately than existing benchmark algorithms which use comp...

BACKGROUND Fifteen 3-styrylchromones were subjected to quantitative structure-activity relationship (QSAR) analysis based on their cytotoxicity, tumor selectivity and anti-HIV activity, in order to explore their biological activities. MATERIALS AND METHODS Cytotoxicity against four human oral squamous cell carcinoma (OSCC) cell lines and three human oral normal cells was determined by the 3-(...

BACKGROUND/AIM Twenty-four 2-azolylchromones were subjected to quantitative structure-activity relationship (QSAR) analysis based on their cytotoxicity and tumor specificity, in order to find their new biological activities. MATERIALS AND METHODS Cytotoxicity against two human oral squamous cell carcinoma cell lines and two human normal oral mesenchymal cells was determined by the 3-(4,5-dime...

Recently, we developed quantitative structure-activity relationships (QSARs) for the toxicity to Folsomia candida of eight chlorobenzenes (CB) and four chloroanilines (CA). These QSARs used freely dissolved soil interstitial water concentrations determined by solid-phase microextraction (SPME), and corresponding with the EC10 and EC50 for effects on reproduction. Chemical concentrations however...

The emergence and rapid spread of chloroquine resistant strains of Plasmodium falciparum has dramatically reduced the chemotherapeutic options. Towards this goal, the quantitative structure-activity relationship analysis of some synthesized 7-substituted 4aminoquinolines were performed for their antiplasmodial activity against chloroquine-resistant parasites to find out the structural features ...

A three-dimensional quantitative structure activity relationship (3D-QSAR) study using comparative molecular field analysis (CoMFA) method was performed on 2,5-disubstituted1,3,4-thiadiazole derivatives as diuretic agents. This study was performed using 40 compounds, in which the CoMFA model was developed using a training set of 30 compounds. Ten compounds (selected at randomly served as a test...

A set of 26 compound of the series halogenated Indole-3-Acetic acids as oxidatively activate prodrugs with potential for targeted cancer therapy were subjected to quantitative structure activity relationship (QSAR) analysis using combination of various electronic, thermodynamic and spatial descriptors. Several statistical regression equations were obtained using multiple regression analysis. QS...

The quantitative structure-activity relationship approach used for modeling and predictions of variety biological/toxic effects is mainly applied for investigation of organic compounds. However, the approach could be also successfully used in cases where the toxic response should be predicted for inorganic chemicals. While molecules of organic compounds reflect their properties as a whole, the ...

Comparative molecular field analysis (CoMFA) which is a three-dimensional quantitative structure activity relationship (3D-QSAR) technique was performed on 1,3,4-thiadiazole derivatives having anti-inflammatory activity. This study was performed using 28 compounds, in which the CoMFA model was developed using a training set of 25 compounds. Three compounds (selected at randomly served as a test...

A series of novel N'-((5-nitrofuran-2-yl/4-nitrophenyl) methylene) substituted hydrazides (3a-3i & 4a-4i) was synthesized, and tested for in vitro antimycobacterial activity, and their quantitative structure activity relationship (QSAR) of hydrazide derivatives is reported here. The results of anti-mycobacterial activity study indicated that the presence of halogen substitution at benzohydrazid...