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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. Drug toxic effects are broadly defined to include toxicity, mutagenicity, carcinogenicity, teratogenicity, neurotoxicity and immunotoxicity. Toxicity prediction techniques and structure-activity relationships relies on the accurate estimation and representation of physico-chemical and toxicological properties. This review highlights some of the freely and commercially available softwares for toxicity predictions. The information content can be utilized as a guide for the scientists involved in the drug discovery arena.

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. The present review mainly focuses on calcium channel blockers (CCBs), especially for L-type channels and T-type channels, and therein lie some of the opportunities and advantages associated with VGCCs as drug targets.

Graphical abstractPredictive selective and non-selective 3D pharmacophore models for the design and development of better and safe T-type calcium channel blockers.