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Free Webinar: Superfast Next Generation Fragment Growing in Pockets

Molecular fragments are an established part of drug design in both an experimental and a computational context. The very structure driven fragment-based drug design process creates many challenges for computational structure-based methods. Until now many of these challenges, such as structure-based fragment growing, were met with traditional software approaches, for example by extending a ligand and then completely re-docking it, or exploring the orientations of added fragments with brute force torsional tests.
A new generation of tools is necessary to specifically address fragments in their own right. In this BioSolveIT webinar Patrick Penner from Matthias Rarey's lab will present the new fragment growing tool FastGrow. It uses a novel, fast, and accurate shape-based algorithm. The tool also features an integrated interaction search, as well as a robust pose scoring function with analytical optimization.
FastGrow is validated on real fragment growings/replacements, automatically mined from the PDB that correspond to chemical series found in literature. FastGrow will enable interactive, explorative growing and thus put control over the growing process into the user's hand.

Get in Holiday Mood and Celebrate the Website Relaunch with Us

Some of you may have already noticed the fresh, clean, and modern look of our new easy-to-navigate website. The improved news section of the main page will now provide you with updates on the most recent events, webinars, software, and more.
We want to celebrate the relaunch and get into the holiday mood with a giveaway challenge: A Christmas tree ball in BioSolveIT's favorite colors was placed somewhere in one of the pages. Scroll through our pages and discover our portfolio of software and services. Once you find the ornament ball, send us a short notice via email with its location. Among all the participants five holiday detectives will be selected randomly to receive a set of five BioSolveIT face masks to share with your beloved ones and colleagues. The winners of the challenge will be announced on January 4^th, 2021.
Good luck and happy holidays!

Join The Chemical Space Club

Following the amazing NIH workshop on Ultra-Large Chemistry Databases BioSolveIT, as well as Chemical Space enthusiasts from across the globe including staff members of Enamine, Merck, BASF, Eli Lilly, academia, and many others, have created a group to share information, publications, announcements, events and discussion revolving around the set-up, navigation and benefits of Chemical Spaces. Become a member absolutely free-of-charge, feel free to contribute, and don't miss a single update.

WuXi's GalaXi™ Space now includes 2.1 billion purchasable compounds

WuXi LabNetwork have expanded their Chemical Space in an update with millions of novel, purchasable on-demand compounds, reaching a stunning size of over 2.100.000.000 accessible molecules. Use infiniSee to navigate through this Chemical Space, and discover hidden gems as novel intellectual property fitting your task and target.

Happy and healthy holidays!

        Your BioSolve-rs