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FOCUS  Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists

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journal contribution
posted on 27.04.2015, 00:00 by Nikolaus Stiefl, Peter Gedeck, Donovan Chin, Peter Hunt, Mika Lindvall, Katrin Spiegel, Clayton Springer, Scott Biller, Christoph Buenemann, Takanori Kanazawa, Mitsunori Kato, Richard Lewis, Eric Martin, Valery Polyakov, Ruben Tommasi, John van Drie, Brian Vash, Lewis Whitehead, Yongjin Xu, Ruben Abagyan, Eugene Raush, Max Totrov
Communication of data and ideas within a medicinal chemistry project on a global as well as local level is a crucial aspect in the drug design cycle. Over a time frame of eight years, we built and optimized FOCUS, a platform to produce, visualize, and share information on various aspects of a drug discovery project such as cheminformatics, data analysis, structural information, and design. FOCUS is tightly integrated with internal services that involveamong othersdata retrieval systems and in-silico models and provides easy access to automated modeling procedures such as pharmacophore searches, R-group analysis, and similarity searches. In addition, an interactive 3D editor was developed to assist users in the generation and docking of close analogues of a known lead. In this paper, we will specifically concentrate on issues we faced during development, deployment, and maintenance of the software and how we continually adapted the software in order to improve usability. We will provide usage examples to highlight the functionality as well as limitations of FOCUS at the various stages of the development process. We aim to make the discussion as independent of the software platform as possible, so that our experiences can be of more general value to the drug discovery community.