In the present study quantitative structure activity relationship studies were performed on a series of N-{(1H-Benzo[d] Imidazol-1-yl) (Phenyl) Methylene} Benzenamine analogues as antifungal activity using Chem Office ultra 8.0.3. Multiple linear regression analysis was performed to derive quantitative structure activity relationship models which were further evaluated internally as well as ext...

In the present study, a quantitative structure activity relationship (QSAR) has been carried out on a series of 2-methyl and 2-aminobenzimidazole derivatives to identify the lipophilicity requirements for their inhibitory activity against bacteria Sarcina lutea. The tested compounds displayed in vitro antibacterial activity and minimum inhibitory concentration (MIC) was determined for all compo...

Among the multitude of learning algorithms that can be employed for deriving quantitative structure-activity relationships, regression trees have the advantage of being able to handle large data sets, dynamically perform the key feature selection, and yield readily interpretable models. A conventional method of building a regression tree model is recursive partitioning, a fast greedy algorithm ...

ChemModLab, written by the ECCR @ NCSU consortium under NIH support, is a toolbox for fitting and assessing quantitative structure-activity relationships (QSARs). Its elements are: a cheminformatic front end used to supply molecular descriptors for use in modeling; a set of methods for fitting models; and methods for validating the resulting model. Compounds may be input as structures from whic...

Quantitative Structure Activity Relationship (QSAR) is a term describing a variety of approaches that are of substantial interest for chemistry. This method can be defined as indirect molecular design by the iterative sampling of the chemical compounds space to optimize a certain property and thus indirectly design the molecular structure having this property. However, modeling the interactions...

A quantitative structure activity relationship analysis was applied to a library of 51 benzylacetamide derivatives with anticonvulsant activity. The molecular structures of 51 compounds were optimized with the Semiempirical Method PM6 (Parametric Method-6) included in the MOPAC2009 software. The optimized structures of all the examined compounds were represented by 1497 DRAGON-type descriptors....

__________________________________________________________________________________________ Abstract. There are many pathogen microbial species with very different antimicrobial drugs susceptibility. In this work, we selected pairs of antifungal drugs with similar/dissimilar species predicted-activity profile and represented it as a large network, which may be used to identify drugs with similar...

Rather different computational approaches are successfully employed to search for novel active compounds. Among those are various similarity-based methods that sometimes use only simple molecular representations. The complexity of computational tools and molecular representations does not correlate with their success in virtual screening and in recognizing increasingly diverse structures having...

Cytochrome P450 (CYP) enzymes are important enzymes involved in drug metabolism. The CYP enzymes are a family of heme proteins involved in the metabolism of numerous toxic and pharmacologically active compounds and can cause drug-drug-interactions with co-administered drugs as well as unwanted adverse side effects. Several in vitro methods have been developed and are in widespread use to evalua...

objective: the aim of this study was to estimate the cheminformatics and qualitative structure-activity relationship (qsar) of cinnamaldehyde and eugenol. the effects of cinnamaldehyde and eugenol on the viability, doubling time and adipogenic or osteogenic differentiations of human adipose-derived mesenchymal stem cells (hascs) were also investigated.  materials and methods: qsar and toxicity ...