Cloud computing is becoming increasingly popular because of its ease, convenience and on-demand access to a shared pool of configurable computing resources. Several industries are turning to cloud technology as an efficient way to improve quality services due to its capabilities to reduce overhead costs, downtime, and an automated infrastructure development. Here we present an application that utilizes Amazon web Services platform to run virtual screening in a cloud environment. Virtual screening (VS) is a widely used computational technique in drug discovery process. It is used to search libraries of small molecules in order to identify the compounds that are most likely to bind the drug target (usually a protein or DNA). It involves running molecular docking calculations on a defined macromolecule against a library of small molecules. Currently there are several publicly available and downloadable chemical libraries (Chembridge, ZINC etc). These chemical libraries range from a few million to a couple billion ligand structures. Screening of such big libraries is a computationally expensive task. This process can be expedited by running these calculations massively paralleled on clustered computers containing several nodes. Here we present the “VSCloud,” an application that is optimized to run virtual screening on Amazon Web Services (AWS) and available for users on AWS market place. It would be an on-demand service for users where they pay-per-use. Users do not have to worry about maintaining the computer hardware, cloud infrastructure or the software.

Virtual screening in the cloud computing environment

251st National Meeting (2016)

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