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...

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...

Topological (2D) Fuzzy Pharmacophore Triplets (2DFPT), using the number of interposed bonds to measure separation between the atoms representing pharmacophore types, were employed to establish and validate Quantitative Structure-Activity Relationships (QSAR). Thirteen data sets for which state-of-the-art QSAR models were reported in literature were revisited in order to benchmark 2D-FPT biologi...

The data have been obtained from the Sigma-2 Receptor Selective Ligands Database (S2RSLDB) and refined according to the QSAR requirements. These data provide information about a set of 548 Sigma-2 (σ2) receptor ligands selective over Sigma-1 (σ1) receptor. The development of the QSAR model has been undertaken with the use of CORAL software using SMILES, molecular graphs and hybrid descriptors (...

Cinnamaldehyde, of the genius Cinnamomum, is a major constituent of the bark of the cinnamon tree and possesses broad-spectrum antimicrobial activity. In this study, we used best multiple linear regression (BMLR) to develop quantitative structure activity relationship (QSAR) models for cinnamaldehyde derivatives against wood-decaying fungi Trametes versicolor and Gloeophyllun trabeum. Based on ...

Introduction Emerging hypotheses suggest a causal role for prenatal androgen exposure in some cases of Autism spectrum disorders (ASD). The ratios of the lengths of the bones of the 2nd to the 4th digits (2D:4D) are purported to be markers for prenatal androgen exposure and to be established early in gestation. Ratio of second and fourth digits (2D:4D)  is usually used as a proxy for prenatal t...

BACKGROUND Apoptosis is known as programmed cell death that plays an important role in tumor biology. METHODS In this study, apoptosis-inducing activity is predicted by using a QSAR modeling approach for a series of 4-anilinoquinozaline derivatives. 2D-QSAR model for the prediction of apoptosis-inducing activity was obtained by applying multiple linear regression giving r2 = 0.8225 and q2 = 0...