In our newsletter we publish information about new developments, events, milestones, and scientific facts on a quarterly basis.
All our products, among them the latest protein-ligand docking engine, FlexX Release 2, are now available to all users directly from us. This news is especially relevant to our industrial partners.
BioSolveIT offers cheminformatics solutions for a variety of applications, e.g.:
|flexible alignment of molecules||FlexS|
|ultra high speed similarity searching||FTrees|
|docking data analysis||the Docking Database (DDB)|
BioSolveIT will be present at the 232nd ACS Meeting in San Francisco. At Booth 427, interested customers can inform themselves about the latest developments in drug discovery software from BioSolveIT. Regular software demos will take place to show not only the new flexibility and usability features of the latest FlexX Release 2, but also some of our other software products: FTrees, our fast molecular similarity finder, or the Docking Database (DDBTM). If you are interested in specific consultation or a customized demo, please let us know! We will arrange for an individual appointment, in which we will demonstrate how our software can make a difference in your daily modeling business. Simply write an email, and we would be glad to schedule a meeting with you at our booth. There will be attractive door prizes, booth parties, and presentations. Get reduced rates if you decide to sign up for a software license at the booth.
For those who are also interested in our workshop: register now! The first ten who register will receive attractive prizes in San Francisco for Saturday, Sept. 9. Among the prizes expect to find tickets for whale watching tours, to Alcatraz, to Golden Gate Park and so on. We are looking forward to meeting you in San Francisco!
The 4th FlexX Docking Workshop, Successful High-Throughput Docking and Screening with FlexX Release 2, the latest technology in Drug Discovery, will be organized back-to-back with the ACS fall meeting in San Francisco, on Sept 7 and 8. As is tradition, special emphasis will be placed on hands-on training – each participant will be able to do individual exercises on his/her personal workstation, sponsored again by SUN Microsystems. In particular, the workshop will cover the following topics:
The venue of this year's workshop will be announced on the workshop web page. Register early to get special rates: space fills up quickly and there is limited availability. If you are also planning to visit the ACS meeting then take note: The first ten registrants can win tickets for among other things whale watching tours, Alcatraz, Golden Gate Park for Saturday, Sept. 9!!
PRD Finds Novel Scaffold Hits During FTrees Evaluation Period.
Researchers in Belgium have just found several new hit compounds during an evaluation of BioSolveIT's fast molecular comparison engine FTrees. Delighted by this enormous success, the company tripled their amount of licenses and extended FTrees access to other sites throughout Europe. Initially triggered by a BioSolveIT presentation at an HTS symposium at FhG, Johnson & Johnson PRD decided to give the feature trees descriptor as implemented in FTrees a chance and immediately requested a free evaluation. During a one-day visit at the brand new Beerse site, BioSolveIT's Dr. Gastreich introduced the Molecular Informatics (MI) group to details and advantages of the FTrees suite. An evaluation contract was signed. It was only weeks thereafter that Dr. Wendy Sanderson, a member of the MI group working with the Psychiatry disease area mailed BioSolveIT
We have started screening compounds that were selected using FTrees and we found active molecules with unexpected scaffolds — Very exciting! The positive results have led to investigation at the other European sites. Today, BioSolveIT is proud to count three major Johnson & Johnson PRD discovery labs as their new FTrees customers.
We have noticed several publications about the evaluation of docking software where there was room for improvement in terms of exploiting FlexX's true capacity. Poor performance of a docking program does not always result from intrinsic deficiencies, but rather often enough some little twist in the application might solve the apparent issue. Also, the comparison of different methods is by no means a trivial task. A very good compilation of caveats in the comparison of docking pro-grams was published by Jason Cole and co-workers in 2005 . The authors state, for example, that evaluations of docking software to date have oftentimes neglected the statistical significance when comparing docking programs. In other words, comparison of success rates is difficult unless a measure of statistical significance is given. Another very valid remark the authors make is the importance of revealing all information on how each program is used, and that it
is wrong to mix different assumptions between different docking programs. Read our commentary about a selection of recent cases.
Following established tradition, in this section we focus on aspects of FlexX that are either not very well known or are sometimes misunderstood, so we see them as important points to bring to your attention.
No more placements outside the pocket! This issue will bring you more detail about using Gaussian filters. Using these filters can significantly enhance the result of a docking by "smoothly" guiding the placements to user-defined regions. See for yourself in our example.
Prof. Thomas Lengauer from Max-Planck Institute in Saarbrücken presents his contribution to AIDS therapy in a video.
Dates for your diary: BioSolveIT will be present at the following conferences:
Availability of our latest conference presentations
All available BioSolveIT talks can be found in the conference section of our website.