YoungSolvers

Next Generation of Drug Designers

Young scientists are the future. Their success is determined by encouragement of the scientific community, the accessibility to knowledge, and the right tools to apply it.
'YoungSolvers' aims to support individual master thesis projects in Europe with a free-of-charge two month license for our software. With this we encourage independent creative research conveniently from home.

Profit from BioSolveIT's
drug discovery package

SeeSAR

SeeSAR is a user-friendly drug design platform. Start from a small fragment-binder and evolve it to full-fledged drug candidate, screen libraries to predict active binders, or work interactively with a known binder to increase it's affinity. SeeSAR offers all the tools to support drug discovery beginners and veterans alike.
For more information read the SeeSAR PDF.

infiniSee

infiniSee is a navigation platform to find similar molecules in Chemical Spaces. Start with an active query molecule and search for distant neighbours for your target. The twist behind it: all molecules are accessible and can be purchased or easily synthesized by yourself.
For more information read the infiniSee PDF.

Knime Workflows

KNIME is a modular, extendable data exploration platform to visually create workflows. The provided BioSolveIT workflows (FragXplorer, REALizer, BioSphere, MedChemWizard) themselves are easily adjustable to your project and can be a great help to set up your project.

Profit from BioSolveIT's
drug discovery package

Once you got access to our software, you can benefit from several educational BioSolveIT services. We offer virtual workshops on our software and applications, as well as a variety of tutorials and short-educational videos.
We offer personal support for participants of the YoungSolvers initiative during our open office hours in GatherTown Tuesdays 4 - 5 pm (CEST) under this link.
Next open office: September 28th, 2021 4 - 5 pm (CEST).

Help

FAQ

To apply for YoungSolvers you need to provide:
  • Official confirmation of your status as a Masters student (e.g. student ID, enrolment at university)
  • Filled-out form signed by your supervisor
Send both in a single PDF to youngsolvers@biosolveit.de.

Please note: As of today, BioSolveIT is happy to support Master students at European Universities only. Depending on acceptance, potential legal constraints, and other factors, the concept may be extended to other areas in the world in the future.
No. Our YoungSolvers licenses come with no strings attached. We explicitly do not claim any rights on intellectual proprietary resulting from the master thesis. Also, there are no license fees. For two months you will get free access to the applications and workflows. We want to provide our state-of-the-art software to young scientist to encourage them in their research without any monetary gain.
Our Scientific Challenge Winners have contributed many successful stories with our software. You may find some ideas to implement in your project there.
We offer interactive workshops for YoungSolvers to support them with their project. The workshops will be recorded and can be accessed afterwards on youtube. If the workshop is of interest to you, you can participate even as a non-member of YoungSolvers.
  • 15th June - 4 pm (CEST, Berlin): Introduction to SeeSAR and infiniSee (Recording)
  • 14th July - 4 pm (CEST, Berlin): From Fragment to Drug Candidate with SeeSAR (Recording)
  • 17th August - 4 pm (CEST, Berlin): Stumbling Blocks in Drug Design - Applied Medicinal Chemistry (Recording)
Once you received your approval confirmation, you need to confirm your license request one week (7 days) ahead of the beginning of the license. With this we offer a flexible starting date of the license in case of delays.
Simply send an informal request seven days ahead to youngsolvers@biosolveit.de.

Case Example 1
Fragment Evolution

Start with a small fragment binder (e.g. PDB-ID: 3OOG) with the working hypothesis to design more potent derivatives. Use SeeSAR to describe and analyze the binding site, discover unnoccupied cavities, and prepare high-quality visuals. Important structural contributions of the ligand to it's affinity can be characterized with the implemented HYDE affinity estimation to generate ideas where optimizations can be made. Add functional groups or whole substructures to further increase the potency of your ligand. Once you are done, you can check if your drug candidates can be easily synthesized in the virtual KnowledgeSpace with infiniSee.

Case Example 2
Scaffold Hopping

You start with a molecule that contains an unwanted motif (e.g. toxic, unfavorable physico-chemical properties, patent-protected). With SeeSAR you can design new molecules or replace whole scaffolds with the ReCore functionality of the Inspirator Mode. The designed molecules can further be characterized for their physico-chemical properties (log P, solubility, lipophilic ligand efficiency, ...) as well as their toxicologic profile (hERG IC50, P-gp, ability to penetrate the blood brain barrier, ...). Additionally, you can perform a fuzzy similarity search with infiniSee to find novel, accessible models in our Chemical Spaces and assess those for their safety profiles.
category
Webinars
Exploring the Untargeted Cysteinome of Protein Kinases
Thu, 09 Dec 2021, 16:30 CET (Berlin)
Protein kinases are now among the major drug targets with over 65 inhibitors approved since the groundbreaking approval of imatinib (Gleevec) in 2001. Covalent targeting approaches, which have gained traction in recent years, have proven particularly useful in the protein kinase field. Typically, covalent inhibitors feature superior potency and efficacy...
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category
Webinars
The Exciting Story of Covalent Reversible Inhibition of Rhodesain, a Key Player in African Sleeping Sickness
Tue, 16 Nov 2021, 15:00
Human African Trypanosomiasis (HAT, African Sleeping Sickness) is a fatal, neglected tropical disease caused by the parasites Trypanosoma brucei. Most available drugs for treatment of the disease lack efficiency and have severe side effects. α-halovinylsulfones as covalent reversible inhibitors of the parasitic cysteine protease “rhodesain” have proven to be promising...
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category
Software
Double Release — SeeSAR 11.1 and infiniSee 3.2
October 14, 2021 12:19
The BioSolveIT October updates are here and this time we are proud to announce a simultanious double release of both our platforms SeeSAR and infiniSee. SeeSAR 11.1 SeeSAR Hephaestus received a powerful update to support users in their drug discovery efforts. The covalent complex assessment received a visual update where...
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