Sunday, March 12, 2006

Open source in drug discovery

Geldenhuys et al. published an article in Drug Discovery Today titled Optimizing the use of open-source software applications in drug discovery (DOI: 10.1016/S1359-6446(05)03692-5), and approached the review from a bench chemist point of view. Unfortunately, he discusses free, but closed source, program in one go.

He discusses the advantages and problems with opensource, and mentions the often lacking user-friendly GUI (true), and the the lack of literature to validate the program. It was unclear to me wether the last argument applied to the free tools, or to the open source programs; I thought the open-source projects like the CDK, JOELib, Jmol and PyMol were quite strong in this area, at least compared to the commercial software I have seen.

1 comment:

  1. As usual, there is some confusion between freeware and open source software. This is a pity, especially in Table 2, where the price of the software is compared. I hope that the recently revamped linux4chemistry site will make chemists more aware of these differences.

    At the very least, this paper raises the profile of open source software.