Andrew Dalke Scientific AB

Andrew Dalke Scientific AB is a small, specialist cheminformatics company based in Gothenburg, Sweden. It was founded in 2000 by Andrew Dalke as a consulting practice in Santa Fe, New Mexico, and relocated with its founder to Sweden in 2007. The company describes itself as developing software systems that help researchers do more science in less time, with a focus on usable tools and training for the computational life sciences, especially cheminformatics. The firm operates in two complementary ways. First, it distributes and supports its own software products: the chemfp toolkit for chemical fingerprints and the mmpdb tool for matched molecular pair analysis. Second, it provides custom software development for cheminformatics and bioinformatics clients, and delivers Python training aimed at computational chemists. This combination of product licensing, bespoke development, and training is typical of a boutique scientific-software consultancy. The founder's background shapes the company's technical identity. Andrew Dalke began working in the computational life sciences in 1992, co-developing a parallel version of CHARMm, and later worked in Klaus Schulten's group at the University of Illinois, where he was part of the original team behind VMD and NAMD and served as the main developer of VMD for two years. He moved into commercial software at Molecular Applications Group with Look/GeneMine and DiscoveryBase, co-founded Biopython with Jeff Chang, and served as Secretary of the Open Bioinformatics Foundation. He is a member of the Python Software Foundation and has presented at many Python conferences. His cheminformatics work began at Bioreason, where he developed PyDaylight, a high-level interface to the Daylight toolkit. Because the company is privately held and founder-owned, it does not publish financial results or a large public product catalogue. Its visibility comes mainly through its open-source and commercial cheminformatics tools, its training offerings, and publicly discussed consulting projects. One such project is C-Lab, an internal descriptor and model prediction web application for AstraZeneca, for which Andrew Dalke developed the PyDrone back-end component. The company's website carries a copyright notice spanning 2001 to 2020, reflecting roughly two decades of continuous operation under the same founder.

Andrew Dalke Scientific AB grew out of the career of its founder, Andrew Dalke, in the computational life sciences. Dalke began working in the field in 1992 by co-developing a parallel version of CHARMm, a widely used molecular dynamics program. He then went to graduate school in Klaus Schulten's group at the University of Illinois, where he was part of the original team behind VMD and NAMD and served as the main developer of VMD for two years. These projects became foundational tools in molecular visualization and simulation. Dalke entered commercial software development at Molecular Applications Group, working on Look/GeneMine and then serving as principal developer of DiscoveryBase, a turnkey intranet application that integrated several bioinformatics databases and analysis tools. His experience writing several thousand lines of Perl convinced him that Python was a better language for this kind of work. He co-founded Biopython with Jeff Chang and later served as Secretary of the Open Bioinformatics Foundation. He is also a member of the Python Software Foundation and has presented at many Python conferences. After Molecular Applications Group, Dalke worked at Bioreason, which used machine learning to analyze high-throughput chemical screens. It was there that he entered cheminformatics and developed PyDaylight, a high-level interface to the Daylight toolkit. In 2000 he started his own consulting company in Santa Fe, New Mexico, primarily developing custom in-house software for early-stage pharmaceutical R&D. In 2007 he and the company moved to Gothenburg, Sweden, which is now the company's base. The company's public identity rests on a small set of products and services. It distributes the chemfp toolkit for chemical fingerprints and the mmpdb tool for matched molecular pair analysis, develops custom software for cheminformatics and bioinformatics, and provides Python training for computational chemists. One of the few publicly discussed consulting projects is C-Lab, an internal descriptor and model prediction web application for AstraZeneca, for which Andrew Dalke developed the PyDrone back-end component. The company's website carries a copyright notice covering 2001 to 2020, indicating roughly two decades of continuous operation.

• 2007

  Andrew Dalke and the company move to Gothenburg, Sweden.

• 2000

  Andrew Dalke starts his own consulting company in Santa Fe, New Mexico, primarily developing custom in-house software for early-stage pharmaceutical R&D.

• 1992

  Andrew Dalke begins working in the computational life sciences, co-developing a parallel version of CHARMm.

A boutique, founder-led cheminformatics software and consulting firm offering specialized tools (chemfp, mmpdb), custom development, and Python training for computational life-science researchers.

• chemfp

  A toolkit for chemical fingerprints, distributed by Andrew Dalke Scientific AB.

• mmpdb

  A tool for matched molecular pair analysis.

• PyDrone

  A back-end component developed by Andrew Dalke for C-Lab, an internal descriptor and model prediction web application for AstraZeneca.

1. 1Welcome to Dalke Scientific Softwaredalkescientific.com
2. 2Dalke Scientific: Company Backgrounddalkescientific.com
3. 3Andrew Dalke Scientific AB (Wikidata)wikidata.org