identification of T-type calcium channel blockers: A ligand-based pharmacophore mapping approach.

Limited progress has been made in the quest to identify both selective and non-toxic T-type calcium channel blocking compounds. The present research work was directed toward slaking the same by identifying the selective three dimensional (3D) pharmacophore map for T-type calcium channel blockers (CCBs). Using HipHop module in the CATALYST 4.

Therapeutic potential of Voltage gated Calcium channels.

Voltage-gated Calcium channels (VGCCs) play important roles in neurotransmitter release, excitation-contraction coupling, hormone secretion, and a variety of other physiological processes. Currently, there exist ion channel therapeutics for anxiety, epilepsy, hypertension, insomnia and pain. There is limited amount of study in this area despite their relevance to human disease and VGCCs remain considerably underexploited.

Exploring QSTR and toxicophore of hERG K+ channel blockers using GFA and HypoGen techniques.

Predictive quantitative structure-toxicity and toxicophore models were developed for a diverse series of hERG K+ channel blockers, acting as anti-arrhythmic agents using QSAR+ module in Cerius2 and HypoGen module in Catalyst software, respectively. The 2D-QSTR analysis has been performed on a dataset of 68 molecules carefully selected from literature for which IC50 values measured on hERG K+ channels expressed in mammalian cells lines using the voltage patch clamp assay technique were reported. Their biological data, expressed as IC50, spanned from 7.

Computer-assisted methods in chemical toxicity prediction.

In Silico predictive ADME/Tox screening of compounds is one of the hottest areas in drug discovery. To provide predictions of compound drug-like characteristics early in modern drug-discovery decision making, computational technologies have been widely accepted to develop rapid high throughput in silico ADMET analysis. It is widely perceived that the early screening of chemical entities can significantly reduce the expensive costs associated with late stage failures of drugs due to poor ADME/Tox properties.