The proposed REACH (Registration, Evaluation and Authorisation of Chemicals) regulation calls for reducing of animal testing by using alternative methods. QSAR (Quantitative structure–activity relationship) approaches provide a valuable means of achieving this goal. Compared with the QSAR modelling of ecotoxicological endpoints, the modelling of mammalian toxicity is more complicated. The main ...

A compound 2-(anilino)-1-(4-phenylphenyl)ethanone was synthesized by reaction between biphenyl acid chloride and aniline. The synthesized compound was screened for analgesic activity. The selection of the compound was on the basis of QSAR study performed on the biphenyl analogs having anti-inflammatory activity. 2D QSAR study using topological descriptors revealed the important features require...

A case study of toxicity of (benzo)triazoles ((B)TAZs) to the algae Pseudokirchneriella subcapitata is used to discuss some problems and solutions in QSAR modeling, particularly in the environmental context. The relevance of data curation (not only of experimental data, but also of chemical structures and input formats for the calculation of molecular descriptors), the crucial points of QSAR mo...

We formulate a four-dimensional Ensemble Kalman Filter (4D-LETKF) that minimizes a cost function similar to that in a 4D-VAR method. Using perfect model experiments with the Lorenz-96 model, we compare assimilation of simulated asynchronous observations with 4D-VAR and 4D-LETKF. We find that both schemes have comparable error when 4D-LETKF is performed sufficiently frequently and when 4D-VAR is...

Epidermal growth factor receptor (EGFR) is an important target for cancer therapy. In this study, EGFR inhibitors were investigated to build a two-dimensional quantitative structure-activity relationship (2D-QSAR) model and a three-dimensional quantitative structure-activity relationship (3D-QSAR) model. In the 2D-QSAR model, the support vector machine (SVM) classifier combined with the feature...

A common step in drug design is the formation of a quantitative structure-activity relationship (QSAR) to model an exploratory series of compounds. A QSAR generalizes how the structure of a compound relates to its biological activity. There is growing interest in the application of machine learning techniques in QSAR modeling research. However, no single technique can claim to be uniformly supe...

The quantitative structure-activity relationship (QSAR) model searches for a reliable relationship between the chemical structure and biological activities in the field of drug design and discovery. (1) Background: In the study of QSAR, the chemical structures of compounds are encoded by a substantial number of descriptors. Some redundant, noisy and irrelevant descriptors result in a side-effec...

In this paper, a three level in silico approach was applied to investigate some important structural and physicochemical aspects of a series of anthranilic acid derivatives (AAD) newly identified as potent partial farnesoid X receptor (FXR) agonists. Initially, both two and three-dimensional quantitative structure activity relationship (2D- and 3D-QSAR) studies were performed based on such AAD ...

Over expression of Protein kinase (CK2) suppresses apoptosis induced by a variety of agents, whereas down-regulation of CK2 sensitizes cells to induction of apoptosis. In this study, we have built quantitative structure activity relationship (QSAR) models, which were trained and tested on experimentally verified 38 enzyme׳s inhibitors having inhibitory value IC50 in µM. These inhibitors were do...

We present a methodology for solving the inverse-quantitative structure-activity relationship (QSAR) problem using the molecular descriptor called signature. This methodology is detailed in four parts. First, we create a QSAR equation that correlates the occurrence of a signature to the activity values using a stepwise multilinear regression technique. Second, we construct constraint equations,...