Optibrium, Enamine and BioSolveIT start a collaboration to add REAL Space search to StarDrop. This extension to StarDrop is powered by BioSolveIT’s proprietary Feature Trees (FTrees) technology, to search a chemical space of over 11 billion readily accessible compounds and identify novel compounds that are similar to a query structure of interest. The resulting molecules can be ordered at Enamine. Read the full press release here.
With the latest update FTrees is fully parallelized and searches spaces now even faster. So, we improved the memory handling of CoLibri as well to create even bigger spaces. This has many applications, like capturing the whole IP of your company, or finding out which DNA-encoded library would be best to screen. Of course, all updates were incorporated in the easy-to-use interface of infiniSee.
In close collaboration with WuXi LabNetwork we created a novel chemical space ready for you to download and search. The first version of this new chemical space approaches 2 billion tangible molecules â 1,686,371,588 to be exact. GalaXi has been shaped from WuXi LabNetwork’s building blocks and reaction schemes that have been properly checked to deliver high quality results. Find out more in the press release or download GalaXi to search it with infiniSee.
How do you find out the overlap between vast chemical spaces that are too big to apply classical methods? In this recent article a novel way to compare chemical spaces utilizing a panel of query compounds is described and applied to three different spaces, all bigger than 10 billion compounds. Get insight into their structural overlap, their coverage of the chemical universe, and their density from the article.
Together with ChemSpace and Enamine we introduce SAR by Space, a concept to drastically accelerate structure-activity relationship (SAR) elucidation by synthesizing neighboring compounds that originate from vast chemical spaces. The paper is open access, so you can read it for free here.
The last sprint before summer was really productive, so we can delight you with several updates. Here just a few highlights: SeeSAR can now export a pose-protein-complex together as an input for your MD simulation; CoLibri is able to process protection groups; infiniSee and FTrees have more functionalities to understand the similarities; FlexX allows you a rapid flexible docking as it is fully parallelised. Download the new versions and try! All our tools include a free 3 days trial license. After that period, you will be blocked from a new download for 7 days. But, of course, you can still request an evaluation license during that time.
Our winners from the Summer2017 Scientific Challenge have the perfect timing: on Thursday, June 6, they will give a webinar about their project „computerâassisted selective optimization of sideâactivities â from cinalukast to a PPARÎ± modulator“. The respective paper was accepted on Monday. Congratulations Julius and Simone!
Register for their webinar, read the publication or meet them a the ASMC conference in Athens, when they redeem the travel grant they have won.
Our new DDT review on chemical spaces is hot off the press. It is open access, so you can read it for free here. We are very proud to have contributed to some of the mentioned spaces.
Our new platform infiniSee makes chemical space navigation in billions of tangible molecules possible â in the user-friendly way you know from us: infiniSee unites ultra-fast searching in huge chemical spaces, visualizes local pharmacophore-like matches, and is strikingly easy to use. Drag & drop your query, press 'Go!'.
Within a few minutes, infiniSee mines interesting molecules from chemical spaces, e.g. from Enamine REAL Space (updated now with more than 5 billion molecules), your inhouse space (such as Merck's MASSIV with 1020), or our publicly available KnowledgeSpace (1015). In the case of Enamine REAL Space, usually more than 85% of the hits will be synthetically accessible and delivered to your lab.
Want to try? Get your copy!
A brandnew fragment library („index“) based on CCDC’s February 2019 CSD content is out now. More than 2.4 million fragments represent a huge pool for your fragment-based drug discovery. Use SeeSARÂ® to conduct rescaffolding, linking/merging, or fragment evolution.
To download the new packages CSD subscribers please visit the website.
Our very successful symposia series comes to India in January 2019. Join us for this free one-day symposia in Bengaluru, Mumbai or New Delhi. We are looking forward to interesting talks and workshops highlighting new approaches and technologies being applied to the search for future therapeutics. For further details and registration please visit the symposium website for the respective city.
Our very successful symposia series comes to Frankfurt on 14 February 2019. Join us for this free one-day symposium highlighting new approaches and technologies being applied to the search for future therapeutics. For further details about the symposium please visit the symposium website.
Miss Charlotte von dem Knesebeck, German-based pupil in Bonn by the river Rhine was awarded the 1st Price in Chemistry by the Dr. Hans Riegel-Foundation for her work on the analysis of morphine binding modes in opioid receptors. Read the press release here.
With optimised algorithms and more chemistry knowledge included, the updated REAL Space Navigator gives ’search and find‘ access to an incredible 3.8 billion compounds ready for purchase. More information can be found in the press release.
BioSolveIT and Avergen win a prestigious PERMIDES grant from the European Union to fight against cancer exploiting protein-protein interaction inhibition.
Read the full press release here: