BACKGROUND In-silico quantitative structure-activity relationship (QSAR) models based tools are widely used to screen huge databases of compounds in order to determine the biological properties of chemical molecules based on their chemical structure. With the passage of time, the exponentially growing amount of synthesized and known chemicals data demands computationally efficient automated QSA...

pyrazine derivatives are important class of compounds with diverse biological and cytotoxic activities and clinical applications. in this study, b3 p 86 / 6 – 31 + + g * was used to compute and map the molecular surface electrostatic potentials of a group of substituted amides of pyrazine-2-carboxylic acids to identify common features related to their subsequent cytotoxicities. several statisti...

a series of structurally related 2,4-dioxopyrimidine-1-carboxamide derivatives as highly potent inhibitors against acid ceramidase were subjected to hologram quantitative structure-activity relationship (hqsar) analysis. a training set containing 24 compounds served to establish the hqsar model. the best hqsar model was generated using atoms, bond, connectivity, donor and acceptor as fragment d...

in this work, the optimization calculations were carried out on quetiapine hemifumarat, 4, and its analogues, 1-5. these calculations were carried out using the b3lyp/6-31g(d) level of theory. the dft calculations clarified a boat structure for dibenzothiazepine moiety of the molecule which piperazine moiety has a chair conformation. thermal energies (e), enthalpies (h), and free energies (g) o...

We recently reported a novel hydrophobic descriptor for quantitative structure-activity relationship (QSAR) studies, the logarithm of the partition coefficient micelle/water (log Pmw), which is easily determined by a HPLC system and is thought to be a descriptor for a compound's affinity to a biomembrane. We carried out QSAR studies using log Pmw on the antiplatelet activities of novel fibrinog...

The 18th European Symposium on Quantitative Structure-Activity Relationships (QSAR) took place in Rhodes, Greece, on 19 - 24 September 2010. It was organized by the Hellenic Society of Medicinal Chemistry and the Cheminformatics and QSAR Society, and co-sponsored by the European Federation of Medicinal Chemistry. The conference was thematically dedicated to discovery informatics and drug design...

Evolutionary computation provides a useful method for training neural networks in the face of multiple local optima. This paper begins with a description of methods for quantitative structure activity relationships (QSAR). An overview of artificial neural networks for pattern recognition problems such as QSAR is presented and extended with the description of how evolutionary computation can be ...

Several variants of randomization procedures were compared as a tool in validation of multilinear regression (MLR) QSAR equations that are obtained by descriptor selection. Y-randomization, a method formerly said to be probably the most powerful validation procedure, was found to be overoptimistic. The statistical significance of a new MLR QSAR model should be checked by comparing its measure o...

Many methods for quantitative structure-activity relationships (QSARs) deliver point estimates only, without quantifying the uncertainty inherent in the prediction. One way to quantify the uncertainy of a QSAR prediction is to predict the conditional density of the activity given the structure instead of a point estimate. If a conditional density estimate is available, it is easy to derive pred...

Map kinases control many cellular events from complex programs, such as embryogenesis, cell differentiation, cell proliferation and cell death to short-term changes required for homeostasis and acute hormonal responses. Molecular docking and 3D-QSAR studies were performed on human P38α MAP kinase inhibitors. Docked conformation obtained for each molecule was used as such for 3DQSAR analysis. Mo...