NIH Virtual Workshop on Ultra-Large Chemistry Databases

November 18, 2020 09:37

With the explosion of chemistry data resources capable of housing information on a billion or more molecules each, we are presented with tantalizing new opportunities and challenges for integrating and mining information across multiple ultra-large databases spanning widely divergent sets of properties. The workshop includes great talks by representatives of Chemspace, Merck, Boehringer Ingelheim, Janssen R&D, Eli Lilly, and many more from industry and academia.

The virtual workshop is scheduled for three half-days on Dec 1-3, 2020, from 11 AM- 3PM EST (Eastern Standard Time).

NIH agenda for the Ultra-Large C

Please register to join us for a workshop focused on defining the major challenges and promising new approaches for creating, curating, integrating, and querying across ultra-large chemistry databases.

 

H-bond network

H-bond networks and protein ensembles – SeeSAR 10.2 update

November 9, 2020 11:52

H-bond (hydrogen bond) network assessment and binding site search are introduced to SeeSAR. Again, we took that extra step and sprinkled a little magic here and there. And the work was worth the hassle: the new SeeSAR version includes addtional features and improvements to further enhance your drug discovery process.

The new H-bond network assessment provides you with even more information on your target-ligand complexes. The calculations of inter- and intramolecular H-bonds are decoupled from the HYDE assessment, enabling detailed insights into the binding of your molecule. Note that this mandates a recalculation of previously obtained HYDE scores.

The second big feature is the seamless integration of a ProteinsPlus web service from Professor Rarey’s lab at the ZBH Center for Bioinformatics (Hamburg, Germany). This new technology — called SIENA — quickly combs through all the available PDB structures to search for binding pockets similar to the one at hand. The special advantage of this technology: The comparison is not only limited to the sequence of the target alone, but additionally involves the overall topology of the binding site — which can lead to unexpected, yet valuable results. You get these comfortably aligned and ready for visual inspection now in SeeSAR.

REAL space

REAL Space reaches 15 billion molecules

November 4, 2020 12:02

Our collaboration partner and inventor of the “REAL concept”, Enamine, has expanded the REAL Space™ with over 1 billion make-on-demand molecules. As of today, Enamine now offers a total of 1.5 x 1010 compounds for purchase. Only BioSolveIT tools can be used to explore this unique Chemical Space created based on reliable reactions and their in-stock building blocks to find exciting molecules that can be delivered to your table within weeks with an unmet success rate of over 80%.

Fall challenge 2019 winner: design of novel benzodiazepines

September 15, 2020 13:20

We are very proud to announce the winner of the Scientific Challenge Fall 2019 – Surid Mohammad Chowdhury! He investigated substitution paterns on novel benzodiazepines as potent sedative-hypnotics with promising results. 14 compounds predicted to have better affinity than the approved drug midazolam were generated with SeeSAR and further evaluated for their interactions with the GABAa receptor. His final report can be found here.

Congrats and all the best for his future work!

Fighting gliobastoma – Winner of Spring 2019 Challenge

March 15, 2020 13:58

Glioblastoma, also known as glioblastoma multiforme (GMB), is a highly aggressive brain tumor. The winner of the Scientific Challenge Spring 2019, Sandesh Neupane, fights Glioblastoma brain tumors with with a modern in silico drug design approach. Find out what he accomplished in one year working with our tools here.

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