QSAR models of 22 benzamidine derivatives reported as inhibitors of thrombin have been developed using the descriptors heat of formation, valence connectivity index, shape index, solvent accessibility surface area, molar refractivity, log P and molecular weight. QSAR models, in which either heat of formation or shape index or molar refractivity is present, have good predictive powers as correla...

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-...

introduction emerging hypotheses suggest a causal role for prenatal androgen exposure in some cases of autism spectrum disorders (asd). the ratios of the lengths of the bones of the 2nd to the 4th digits (2d:4d) are purported to be markers for prenatal androgen exposure and to be established early in gestation. ratio of second and fourth digits (2d:4d)  is usually used as a proxy for prenatal t...

Antioxidants are important defenders of the human body against nocive free radicals, which are the causative agents of most life-threatening diseases. The immense biomedicinal utility of antioxidants necessitates the development and design of new synthetic antioxidant molecules. The present report deals with the modeling of a series of chromone derivatives, which was done to provide detailed in...

Andrographolide derivatives were shown to inhibit alpha-glucosidase. To investigate the relationship between activities and structures of andrographolide derivatives, a training set was chosen from 25 andrographolide derivatives by the principal component analysis (PCA) method, and a quantitative structure-activity relationship (QSAR) was established by 2D and 3D QSAR methods. The cross-validat...

     Histamine H3 receptor subtype has been the target of several recent drug development programs. Quantitative structure-activity relationship (QSAR) methods are used to predict the pharmaceutically relevant properties of drug candidates whenever it is applicable. The aim of this study was to compare the predictive powers of three different QSAR techniques, namely, multiple linear regression ...

     Histamine H3 receptor subtype has been the target of several recent drug development programs. Quantitative structure-activity relationship (QSAR) methods are used to predict the pharmaceutically relevant properties of drug candidates whenever it is applicable. The aim of this study was to compare the predictive powers of three different QSAR techniques, namely, multiple linear regression ...

Gap junctions (GJs) made of connexin-43 (Cx43) are necessary for the conduction electrical impulses in heart. Modulation Cx43 GJ activity may be beneficial treatment cardiac arrhythmias and other dysfunctions. The search novel GJ-modulating agents using molecular docking allows accurate prediction binding affinities ligands, which, unfortunately, often poorly correlate with their potencies. obj...

Abstract: Background and Aim: In an effort of drug development in the area HIV, present work deals with 2D 3D QSAR thiazolidinone derivatives against HIV-RT activity as a powerful method for elucidation relationships between structure activity. Materials Methods: were performed using MLR SA kNN respectively. Models which had higher predictability generated indicated from their statistical param...