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Author/s: SINNOTT, RICHARD; BAYLISS, CHRISTOPHER Title: The drug discovery portal: secure matchmaking and collaboration for biologists and chemists Date: 2008 Citation: Bayliss, C; Breslin, C; Clark, R; Johnson, B; Mackay, S; Sinnott, R, The drug discovery portal: secure matchmaking and collaboration for biologists and chemists, UK e-Science All Hands Meeting, 2008. Proceedings, 2008 Publication Status: Published Persistent Link: http://hdl.handle.net/11343/28892 File Description: The drug discovery portal: secure matchmaking and collaboration for biologists and chemists Terms and Conditions: Terms and Conditions: Copyright in works deposited in Minerva Access is retained by the copyright owner. The work may not be altered without permission from the copyright owner. Readers may only, download, print, and save electronic copies of whole works for their own personal non-commercial use. Any use that exceeds these limits requires permission from the copyright owner. Attribution is essential when quoting or paraphrasing from these works.
The Drug Discovery Portal: Secure Matchmaking and Collaboration for Biologists and Chemists C. Bayliss, C. Breslin, R. Clark, B. Johnson, S. Mackay, R.O. Sinnott, National e-Science Centre, University of Glasgow Strathclyde Institute of Pharmacy and Biomedical Sciences Research and Innovation, University of Strathclyde
[email protected] Abstract: The development of drugs is an expensive and time consuming activity. Current drug development programmes can require literally require decades to bring a drug to the market and cost in excess of £1bn [1]. In silico drug discovery and the processes associated with it are thus highly desirable to both speed up the development and reduce the overall cost. One way in which in silico drug discovery is realised is through virtual screening. To be potentially useful as a drug a chemist’s compound must be able to interact with locations identified on the biologists protein implicated in the disease state. Candidate compounds can consist of both potential and known drugs. In this paper we present the Drug Discovery Portal (DDP) which provides such a secure collaborative environment. Key aspects of the portal that we consider are the matchmaking service between chemists and biologists. Given that new drugs or biological targets can have considerable commercial value, as does the software used for matching, we focus in particular upon how secure screening and matchmaking can be achieved without necessarily giving away commercially valuable information. Full Paper: The full paper will describe the requirements that have lead to the design and architecture of the DDP. We show how the resource can be securely accessed and used by chemists and biologists. We describe the services that have been developed and how they support matchmaking, filtering and molecular docking in a secure collaborative environment, both for rapid biological screening and hit validation, and matching with medicinal chemistry ligand synthesis. We describe the challenges in delivering services that are license protected in a collaborative environment and the resources currently available in the database including exemplar proprietary molecules and biological targets. Additionally, we describe how the DDP is used in a variety of scenarios. Given that the DDP is already accepting data from partners around the world, from both academia and industry - in fact the only real common denominators between partners are that they produce applicable data and have entered into a development agreement with the DDP, we describe the problems this raises with regard to security. Thus there is typically no single authentication (or authorisation) mechanism that all the current and potential users can use. As such we describe the security solutions put forward in the DDP and outline how the system supports a variety of secure access and usage approaches. We compare the benefits of these approaches for the end users and the system administrators. References [1] Grabowski H DiMasi J, Hansen R. The price of innovation: new estimates of drug development costs. J Health Econ 22 (2): 151-85, 2003.
