The ORCHESTRA online questionnaire on "benefits and barriers to the use of QSAR methods" addressed the academic, consultant, regulatory and industry communities potentially interested by QSAR methods in the context of REACH. Replies from more than 60 stakeholders produced some insights on the actual application of QSAR methods, and how to improve their use.Respondents state in majority that the...

Topological descriptors of chemical structures (such as molecular connectivity indices) are widely used in Quantitative Structure-Activity Relationships (QSAR) studies. Unfortunately, these descriptors lack the ability to discriminate between stereoisomers, which limits their application in QSAR. To circumvent this problem, we recently introduced chirality descriptors derived from molecular gra...

Binary Logistic Regression (BLR) has been developed as non-linear models to establish quantitative structure- activity relationships (QSAR) between structural descriptors and biochemical activity of carbonic anhydrase inhibitors. Using a training set consisted of 21 compounds with known ki values, the model was trained and tested to solve two-class problems as active or inactive on the basi...

Recently several 1,3,4-oxadiazole derivatives were identified as potentially active antimycobacterial agents. Various 5-aryl-2-thio-1,3,4-oxadiazoles have been reported having good antimycobacterial activity against Mycobacterium tuberculosis H37Rv (ATCC 27294). In this paper we report 3D QSAR studies for the 41 molecules of 1,3,4-oxadiazoles by using k-Nearest Neighbor Molecular Field Analysis...

in this research,qsar study has been carried out on quinolizidinyl derivatives as potent inhibitors of acetyl and butyrylcholin esterase in alzheimer’s disease. despite significant research efforts in both industry and academia, there are currently no diseases modifying therapies available to treat this illness. significant evidence suggests that the pathology of ad is linked to generation of β...

To lower the possibility of late-stage failures in the drug development process, an up-front assessment of absorption, distribution, metabolism, elimination, and toxicity is commonly implemented through a battery of in silico and in vitro assays. As in vitro data is accumulated, in silico quantitative structure-activity relationship (QSAR) models can be trained and used to assess compounds even...

Quantitative structure-activity relationship (QSAR) models were useful in understanding how chemical structure relates to the toxicology of chemicals. In present study, we report quantum molecular descriptors using conductor like screening model (COs) area, linear polarizability, first and second order hyperpolarizability for modelling nitro substituent on benzene ring. All performed semi-empir...

Selecting a small subset of descriptors from a large pool to build a predictive quantitative structure-activity relationship (QSAR) model is an important step in the QSAR modeling process. In general, subset selection is very hard to solve, even approximately, with guaranteed performance bounds. Traditional approaches employ deterministic or stochastic methods to obtain a descriptor subset that...

a series of 42 pyrazolo[4,3-h]quinazoline-3-carboxamides as multi-cyclin-dependent kinaseinhibitors regarded as promising antitumor agents to complement the existing therapies, wassubjected to a three-dimensional quantitative activity relationship (3d qsar). different qsarmethods, comparative molecular field analysis (comfa), comfa region focusing, andcomparative molecular similarity indices an...