A three-dimensional quantitative structure-activity relationship (3D QSAR) of 44 structurally and functionally diverse series of 1- (Naphthylalkylimidazoles) as antiepileptic agents was studied using the Comparative molecular similarity indices analysis (CoMSIA) method. A training set containing 34 molecules served to establish the models. The optimum CoMSIA model obtained for the training set ...

Despite decades of intensive research and a number of demonstrable successes, quantitative structure-activity relationship (QSAR) models still fail to yield predictions with reasonable accuracy in some circumstances, especially when the QSAR paradox occurs. In this study, to avoid the QSAR paradox, we proposed a novel integrated approach to improve the model performance through using both struc...

QSAR for honey bee acute contact toxicity (ester derivatives) 1.2.Other related models: QSAR for honey bee acute contact toxicity (amine derivatives) QSAR for honey bee acute contact toxicity (amide derivatives) QSAR for honey bee acute contact toxicity (ether derivatives not containing amide groups) 1.3.Software coding the model: QSARModel 3.5.0 Molcode Ltd., Turu 2, Tartu, 51014, Estonia http...

QSAR for honey bee acute contact toxicity (amide derivatives) 1.2.Other related models: QSAR for honey bee acute contact toxicity (amine derivatives) QSAR for honey bee acute contact toxicity (ester derivatives) QSAR for honey bee acute contact toxicity (ether derivatives not containing amide groups) 1.3.Software coding the model: QSARModel 3.5.0 Turu 2, Tartu, 51014, Estonia, http://www.molcod...

Virtual filtering and screening of combinatorial libraries have recently gained attention as methods complementing the high-throughput screening and combinatorial chemistry. These chemoinformatic techniques rely heavily on quantitative structure-activity relationship (QSAR) analysis, a field with established methodology and successful history. In this review, we discuss the computational method...

The data have been obtained from the Heme Oxygenase Database (HemeOxDB) and refined according to the 2D-QSAR requirements. These data provide information about a set of more than 380 Heme Oxygenase-1 (HO-1) inhibitors. The development of the 2D-QSAR model has been undertaken with the use of CORAL software using SMILES, molecular graphs and hybrid descriptors (SMILES and graph together). The 2D-...

1-[4-(2-alkylaminoethoxy)phenylcarbonyl]-3,5-bis(arylidene)-4-piperidones are a novel class of potent cytotoxic agents. these compounds demonstrate low micromolar to submicromolar ic50 values against human molt 4/c8 and cem t-lymphocytes and murine leukemia l1210 cells. in this study, a comparative qsar investigation was performed on a series of 3,5-bis(arylidene)-4-piperidones using different ...

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 (...

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...

Insubria QSAR PaDEL-Descriptor model for prediction of Endocrine Disruptors Chemicals (EDC) Estrogen Receptor (ER)-binding affinity. 1.2.Other related models: J.Li and P.Gramatica. The importance of molecular structures, endpoints’ values, and predictivity parameters in QSAR research: QSAR analysis of a series of estrogen receptor binders, Mol. Divers. 14, 2010, pp 687-696. [8] 1.3.Software cod...