Illuminator: Increasing Synergies Between Medicinal And Computational Chemists

Article type: Research Article

Authors: Gobbi, Alberto | Lardy, Matthew | Kim, Sun Hee | Ruebsam, Frank | Tran, Martin | Webber, Stephen E. | Xiang, Alan X.

Affiliations: Anadys Pharmaceuticals, San Diego, CA, USA

Note: [] Corresponding author: Present address: Genentech Inc., 1 DNA Way, Mailstop 18b, South San Francisco, CA 94080, USA. Tel.: +1 650 225 3307; E-mail: alberto.gobbi@gmx.de

Abstract: We present Illuminator, a user-friendly web front end to computational models such as docking and 3D shape similarity calculations. Illuminator was specifically created to allow non-experts to design and submit molecules to computational chemistry programs. As such it provides a simple user interface allowing users to submit jobs starting from a 2D structure. The models provided are pre-optimized by computational chemists for each specific target. We provide an example of how Illuminator was used to prioritize the design of molecular substituents in the Anadys HCV Polymerase (NS5B) project. With 7500 submitted jobs in 1.5 years, Illuminator has allowed project teams at Anadys to accelerate the optimization of novel leads. It has also improved communication between project members and increased demand for computational drug discovery tools.

DOI: 10.3233/CI-2009-0017

Journal: In Silico Biology, vol. 11, no. 1-2, pp. 83-93, 2012