Cloud computing platform for virtual screening and drug discovery.

DESCRIPTION provided by applicant This is a Phase II application for continued development of the Chemalytics Platform a scalable computational infrastructure to enable virtual screening of chemical libraries using the Amazon EC cloud computing environment and automated docking tools Structure based virtual screening is an important tool in the drug discovery process The use of computational tools has allowed for the screening of large libraries of chemical compounds to identify putative ligand receptor interactions The identification of valid targets and therapeutic compounds has long term importance both to the public health and the economic strength of the pharmaceutical industry Receptor based virtual screening VS is a technique in which computational tools are used dock small molecular weight compounds into a protein receptor or enzyme This technique is most often used in drug discovery where a large library of chemical structure can be docked and scored to assess the potential if a compound to bind to a drug target However high throughput virtual screening is computationally intensive and the cost of building maintaining and managing a dedicated computing cluster limits access to these technologies to large universities and commercial enterprises Internet based computing also known as cloud computing is a business service model in which computational resources are accessed on demand as needed and is affordable scalable and secure We have completed the Phase I goals of a building a web based interface to manage users jobs and display results from virtual docking screens The current system employs the Amazon EC environment and has been successfully used to screen chemical libraries of more than million structures in an economical and rapid fashion In collaboration with a biotechnology partner we are now pursuing chemical leads which are active against prostate cancer cell lines In this phase we will expand the capabilities of the current system through the following technical achievements integration of additional chemical libraries and library filtering tools to focus search space prior to docking enhancement of end user ability to evaluate results through integration of data analysis and visualization tools validation of this approach through analysis of screening results with our collaborators and commercial partners PUBLIC HEALTH RELEVANCE The Phase II SBIR project andquot Application of Cloud Computing Resources for Virtual Screeningandquot will build upon the existing Chemalytics cloud computing platform which provides screening tools to identify drug candidates against biological targets using public or proprietary chemical libraries The major advantages of this web based platform are its low cost and ease of use compared to existing high throughput virtual screening applications By significantly increasing the ability of researchers to access tools for in silico screening we will facilitate identification of novel therapeutic compounds used in the treatment of disease and thereby improving the public health