Computational Screening Techniques for Lead Design and Development

Publication: Comp Aid Drug Design
Software: ADMET Predictor®


Virtual screening is a computational screening technique used to screen drug-like compounds from vast libraries of chemicals based on the binding energy of compounds with a target. To discover new plausible drug candidates, computational chemistry tools are used for studying the absorption, distribution, metabolism, excretion, and toxicity (ADMET) of potential drugs, as well as also decipher the mechanisms of drug action and its interaction mode with the target. Many drug designing tools are available, which can assist in the design and discovery of new drugs for the treatment of diseases with fewer or no side effects. The objective is to evaluate several millions of compounds saving time and cost of discovery. The quantitative structure-activity relationship (QSAR) analysis has made it possible to theoretically correlate the biological activity of a compound with its physicochemical properties, and the predictive equation has been derived for the assessment of the biological response of a compound using molecular descriptors. Bioinformatics and Cheminformatics database in houses several million of compounds with similar architecture and biological properties. Screening and identification of potential candidates for the appropriate term and target is a difficult mining task in terms of cost and time. Virtual screening tools developed by various bioinformatics and cheminformatics groups are contributing to the field of open source drug discovery project. Online computational resources in drug discovery research are a helping hand to the community, with remote and free access to the resources.

By Pramodkumar P. Gupta, Virupaksha A. Bastikar, Alpana Bastikar, Santosh S. Chhajed, Parag A. Pathade