Quantitative structure-activity relationships (QSAR) developed and applied in the prediction of ecotoxic potencies far out number those in other areas, such as health effects. There are yet to be any formal guidelines for the development of ecotoxicological QSARs. Despite this, the depth and breadth of our knowledge of QSARs as they apply to ecotoxicology, especially short-term aquatic toxicity...

A novel scheme for modeling 3D QSAR has been developed. A method involving multiple self-organizing neural network adjusted to be analyzed by the PLS (partial least squares) analysis was used to model 3D QSAR of the selected colchicinoids. The model obtained allows the identification of some structural determinants of the biological activity of compounds.

A ligand-based 3D-QSAR study for the identification of MMP3 inhibitors was developed by applying an innovative alignment method capable of taking into account information obtained from available X-ray MMP3 structures. Comparison of the obtained model with data recently published using a docking-based alignment method indicated that the ligand-based 3D-QSAR model provided better predictive abili...

Three- and four-dimensional quantitative structure activity relationship (3D/4D-QSAR) pharmacophore models of competitive inhibitors of CYP2D6 were constructed using data from our laboratory or the literature. The 3D-QSAR pharmacophore models of the common structural features of CYP2D6 inhibitors were built using the program Catalyst (Molecular Simulations, San Diego, CA, USA). These 3D-QSAR mo...

Objective: Thiazolidine-2,4-dione (TZD) are the well known anti-diabetic scaffold. Very recently, several TZD based anti-cancer agents have came into limelight for treating mutant cancer forms. In order to establish and understand the relationship of biological activity with that of physiochemical parameters associated with the structure, twodimensional (2D-QSAR), group-based (G-QSAR), and thre...

Histamine H3 receptor subtype has been the target of several recent drug development programs. Quantitative structure-activity relationship (QSAR) methods are used to predict the pharmaceutically relevant properties of drug candidates whenever it is applicable. The aim of this study was to compare the predictive powers of three different QSAR techniques, namely, multiple linear regression (MLR)...

The three-dimensional quantitative structure-activity relationship (3D-QSAR) and pharmacophore identification studies on 28 substituted benzoxazinone derivatives as antiplatelet agents have been carried out. Multiple linear regression (MLR) method was applied for QSAR model development considering training and test set approaches with various feature selection methods. Stepwise (SW), simulated ...

HIV-1 RT is one of the key enzymes in the duplication of HIV-1. Inhibitors of HIV-1 RT are classified as nonnucleoside RT inhibitors (NNRTIs) and nucleoside analogues. NNRTIs bind in a region not associated with the active site of the enzyme. Within the NNRTI category, there is a set of inhibitors commonly referred to as TIBO inhibitors. Fifty TIBO inhibitors were used in the work to build 3-D ...

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...

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...