Chemometric techniques become vital tools in the field of drug discovery by exploring chemical entity with optimistic efficacy. In the present work, a group of non-steroidal ligands, furan and pyrazole derivatives are considered to explore the structural requirement for binding selectivity to estrogen receptor (ER). 2D/3D quantitative structure activity relationship (QSAR) and pharmacophore spa...

This article is about the hierarchical quantitative structure-activity relationship technology (HiT QSAR) based on the Simplex representation of molecular structure (SiRMS) and its application for different QSAR/QSP(property)R tasks. The essence of this technology is a sequential solution (with the use of the information obtained on the previous steps) to the QSAR problem by the series of enhan...

The usefulness and utility of QSAR modeling depends heavily on the ability to estimate the values of molecular descriptors relevant to the endpoints of interest followed by an optimized selection of descriptors to form the best QSAR models from a representative set of the endpoints of interest. The performance of a QSAR model is directly related to its molecular descriptors. QSAR modeling, spec...

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...

Quantitative structure activity relationship (QSAR) models are are a statisti-cal solution to the problem of directly calculating physical and biological properties ofmolecules from their physical structure. The direct prediction of properties is in generalnot feasible either owing to lack of computing resources or lack of knowledge about therelationship between structure and pr...

Membrane-interaction [MI]-QSAR analysis, which includes descriptors explicitly derived from simulations of solutes [drugs] interacting with phospholipid membrane models, was used to construct QSAR models for human oral intestinal drug absorption. A data set of 188 compounds, which are mainly drugs, was divided into a parent training set of 164 compounds and a test set of 24 compounds. Stable, b...

Abstract: Objectives: Cancer is among four major Non-Communicable Diseases (NCD). Based on the World Health Organization (WHO), it biggest cause of mortality globally, claiming about 10 million lives in recent years. Tankyrases a poly polymerase (ADP-ribose) family enzyme, inhibiting its enzymatic processes plays crucial part cancer etiology. Materials and Methods: The Algorithm Kennard-Stone w...