In order to obtain structural features of 3-arylpyrimidin-2,4-diones emerged as promising inhibitors of insect γ-aminobutyric acid (GABA) receptor, a set of ligand-/receptor-based 3D-QSAR models for 60 derivatives are generated using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Index Analysis (CoMSIA). The statistically optimal CoMSIA model is produced with ...

We present an open-source suite of tools for computeraided drug design, CADDSuite, built upon our molecular modeling framework BALL. CADDSuite provides a wide range of tools for structure preparation, docking, QSAR and related topics. IMGDock is a novel docking tool combining heuristic search strategies and a grid-based scoring function. We demonstrate that it yields results comparable other cu...

The p38α mitogen-activated protein kinase (MAPK) has become an attractive target for the treatment of many diseases such as rheumatoid arthritis, inflammatory bowel disease and Crohn's disease. In this paper, 3D-QSAR and molecular docking studies were performed on 59 p38α MAPK inhibitors. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA)...

Multivariate image analysis quantitative structure-activity relationship (MIA-QSAR) study aims to obtain information from a descriptor set, which are pixels of two-dimensional molecule structures. In the QSAR protein P38 mitogen-activated (MAP) kinase compounds, genetic algorithm application for pixel selection and processing is investigated. There between structure pIC50 based on obtained. (Th...

Human mitotic kinesin Eg5 plays an essential role in mitoses and is an interesting drug target against cancer. To find the correlation between Eg5 and its inhibitors, structure-based 3D-quantitative structure-activity relationship (QSAR) studies were performed on a series of dihydropyrazole and dihydropyrrole derivatives using comparative molecular field analysis (CoMFA) and comparative molecul...

Cannabinoid receptors (CB) are G-protein coupled receptors involved in many physiological processes, like learning, appetite, nociception and others. Two subtypes (termed CB1 and CB2) are involved in slightly different processes [1]. Thus, it is important to gain more insight into the the cannabinoid receptor system and the potential effects of cannabinoid therapeutics. By combining [2] 3D-QSAR...

B-Raf kinase is an important target in treatment of cancers. In order to design and find potent B-Raf inhibitors (BRIs), 3D pharmacophore models were created using the Genetic Algorithm with Linear Assignment of Hypermolecular Alignment of Database (GALAHAD). The best pharmacophore model obtained which was used in effective alignment of the data set contains two acceptor atoms, three donor atom...

In order to develop highly potent antitumor agents, three-dimensional quantitative structure-activity relationship (3-D QSAR) studies were conducted using a series of thienyl-based hydroxamic acids. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods were applied to provide the structural information for further chemical modificati...