A new computer program has been designed to build and analyze quantitative-structure activity relationship (QSAR) models through regression analysis. The user is provided with a range of regression and validation techniques. The emphasis of the program lies mainly in the validation of QSAR models in chemical applications. ARTE-QSAR produces an easy interpretable output from which the user can c...

To design new chemotypes with enhanced potencies against the HIV integrase enzyme, 3D pharmacophore models were generated and QSAR study was carried out on 44 novel indole b-diketo acid derivatives and coumarin-based Inhibitors. A five-point pharmacophore with two hydrogen bond acceptors (A) and three aromatic rings (R) as pharmacophore features was developed by PHASE module of Schrodinger suit...

Four-dimensional quantitative structure-activity relationship (4D-QSAR) analysis was applied on a series of 54 2-arylbenzothiophene derivatives, synthesized by Grese and coworkers, based on raloxifene (an estrogen receptor-alpha antagonist), and evaluated as ERa ligands and as inhibitors of estrogen-stimulated proliferation of MCF-7 breast cancer cells. The conformations of each analogue, sampl...

This article describes a method developed for predicting anticancer/non-anticancer drugs using artificial neural network (ANN). The ANN used in this study is a feed-forward neural network with a standard back-propagation training algorithm. Using 30 'inductive' QSAR descriptors alone, we have been able to achieve 84.28% accuracy for correct separation of compounds with- and without anticancer a...

A quantitative structure activity relationship (QSAR) study was performed on the fluroquinolones known to have anti-tuberculosis activity. The 3D-QSAR models were generated using stepwise variable selection of the four methods - multiple regression (MR), partial least square regression (PLSR), principal component regression (PCR) and artificial neural networks (kNN-MFA). The statistical result ...

Insubria QSAR PaDEL-Descriptor model for prediction of Esters toxicity in Daphnia magna 1.2.Other related models: E.Papa, F. Battaini, P.Gramatica. Ranking of aquatic toxicity of esters modelled by QSAR, Chemosphere (58), 2005, 559-570.[9] 1.3.Software coding the model: [1]PaDEL-Descriptor 2.18 A software to calculate molecular descriptors and fingerprints http://padel.nus.edu.sg/software/padel...

B-Raf kinase is an important target in treatment of cancers. In order to design and find potent B-Raf inhibitors (BRIs), 3D pharmacophore models were created using the Genetic Algorithm with Linear Assignment of Hypermolecular Alignment of Database (GALAHAD). The best pharmacophore model obtained which was used in effective alignment of the data set contains two acceptor atoms, three donor atom...

A combinatorial quantitative structure-activity relationships (Combi-QSAR) approach has been developed and applied to a data set of 98 ambergris fragrance compounds with complex stereochemistry. The Combi-QSAR approach explores all possible combinations of different independent descriptor collections and various individual correlation methods to obtain statistically significant models with high...

Over the last 20 years, extensive QSAR studies establish an attractive approach to the elucidation of the modern drug chemistry. In the recent years, constant increase in the performance of hardware and software transformed quantitative structure activity relationship (QSAR) and quantitative structure property relationship (QSPR) into powerful and widely used model for the prediction of many bi...