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YoungSolvers

YoungSolvers

Master thesis approaching?
Apply to gain free access to BioSolveIT software and applications!

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 accessbile 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

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 accessbile 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.

background proteins biosolveit logo Fragment Screening Drug Discovery Lead Optimization Ligand Docking Virtual Screening Structure-Activity Relationships Molecular Modeling Toxicity Scaffold Replacement Physicochemical Properties Improve Your Compound HYDE Scoring Grow Link Vizualize Inspirator Mode Filter Evolve Modify Understand Visual Feedback ReCore Estimate Sophisticated Analyze Fast Easy SeeSAR Template Define Binding Site Detection infiniSee Desolvation ADME Lipophilicity Synthetic Accessibility Distant Neighbors Hydrogen Bonds Identify Binders Chemical Spaces Workflows PDB Alignment Target Analysis Template Docking Pharmacophore Liberating

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 (Registration)
  • 14th July - 4 pm (CEST, Berlin): From Fragment to Drug Candidate with SeeSAR (Registration)
  • 17th August - 4 pm (CEST, Berlin): Stumbling Blocks in Drug Design - Applied Medicinal Chemistry (Registration)
  • 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.

    Press Releases
    CHEMriya - Billions of Molecules for R&D: OTAVA and BioSolveIT Team Up
    June 9, 2021 16:18

    11 Billion Novel Molecules: CHEMriya – OTAVA’s On-Demand Chemical Space VAUGHAN, Ontario and SANKT AUGUSTIN, Germany, June 9, 2021 (Newswire.com) – Today, Canadian-based compound specialist OTAVA (aka OTAVAchemicals) and German frontrunner cheminformatics firm BioSolveIT announce the release of a new, multibillion-sized pool of on-demand chemicals, available for therapeutic R&D. “CHEMriya” —...

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    Webinars
    AI Driven De Novo Design with REINVENT
    Thu, 24 Jun 2021, 16:00 CEST (Berlin)

    The goal of de novo design is to identify novel active compounds that can simultaneously satisfy a combination of essential optimization goals such as activity, selectivity, physical-chemical and ADMET properties. It is a process of generating novel compounds from scratch that are normally not present in databases and are not...

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    Challenge
    Phase II Contestants of Spring 2021 Announced!
    June 8, 2021 11:34

    We are proud to announce those who reached phase II of the Scientific Challenge with their amazing projects! The contestants are: Diana Imhof, Bonn, Germany with “Analysis of Heme Binding to Procoagulant Factor VIIIa” Ahmed Elkerdawy, Cairo, Egypt with “Design of Indirect CDK5-Mediated Tau-Hyperphosphorylation Inhibitors” Jeevan Patra, Dehradun, India with...

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