Quantitative Structure Activity/Property Relationship (QSAR/QSPR) model development is a complex and time-consuming procedure involving data gathering and preparation. It plays an important role in the drug discovery pipeline, which still is mostly done manually. The current paper describes the automated workflow support of the OpenMolGRID system and provides a case study for the automation of ...

Self-organizing molecular field analysis (SOMFA), a simple three-dimensional quantitative structure activity relationship (3D-QSAR) based cheminformatics method was used in present case to study the correlation between the molecular properties and the PTP 1B inhibitory activities of a series of 1,2-naphthoquinone that acts as selective PTP 1B inhibitors. The statistical results, cross-validated...

Molecular mechanics methods have been applied to study the interaction between a series of 20 deprotonated benzenesulfonamides and the enzyme carbonic anhydrase. The different contributions to the binding energy have been evaluated and correlated with experimental inhibition data and molecular orbital indices of the sulfonamides in their bound conformation. The results suggest that the discrimi...

The health effects of perfluorooctanoic acid (PFOA) on humans remain controversial because of contradictory experimental and epidemiological studies. In this study, we used three-dimensional quantitative structure-activity relationship (3D-QSAR) method by applying Surflex-dock to study the binding modes between PFOA and human estrogen receptor (hERα), human androgen receptor (hAR) and human thy...

Multiple linear regression analysis was performed on the quantitative structureactivity relationships (QSAR) of the triazoloquinazoline adenosine antagonists for human A3 receptors. The data set used for the QSAR analysis encompassed the activities of 33 triazoloquinazoline derivatives and 72 physicochemical descriptors. A template molecule was derived using the known molecular structure for on...

Current practice in Quantitative Structure Activity Relationship (QSAR) methods usually involves generating a great number of chemical descriptors and then cutting them back with variable selection techniques. Variable selection is an effective method to reduce the dimensionality but may discard some valuable information. This paper introduces Locally Linear Embedding (LLE), a local non-linear ...

enzymatically prepared by removing acyl moieties from the cyclohexane ring of LSNs, and its thrombopoietic effects. Furthermorewealso report on the structureactivity relationship of its derivatives. A mixture of LSNswas treated with porcine liver esterase (PLE-A) in acetone-phosphate buffer (pH = 6.7) at 37°C, after filtering off the enzyme, purification by Cosmosil column afforded LSN-H (Id) a...

The structure of 2,3-Bis-(1-furan-2-yl-ethylidene)-succinic acid (Furan succinic acid (FSA)) has been established by X-ray crystallography to understand the structureactivity relationship, which is of paramount importance in the pharmaceutical studies of the compound. Compound showed carbonyl–π and C—H...O interactions along with O-H...O interactions in the assembly of the supramolecular archit...

Schistosomiasis is a neglected tropical disease that affects millions of people worldwide. Thioredoxin glutathione reductase of Schistosoma mansoni (SmTGR) is a validated drug target that plays a crucial role in the redox homeostasis of the parasite. We report the discovery of new chemical scaffolds against S. mansoni using a combi-QSAR approach followed by virtual screening of a commercial dat...

A hierarchical quantitative structure-activity relationship (HiQSAR) approach was used to estimate toxicity and genetic toxicity for a set of 55 halocarbons using computed chemodescriptors. The descriptors consisted of topostructural (TS), topochemical (TC), geometrical, semiempirical (AM1) quantum chemical, and ab initio (STO-3G, 6-31G(d), 6-311G, 6-311G(d), and aug-cc-pVTZ) quantum chemical i...