Young scientists are the future. Their success is determined by encouragement of the scientific community, the accessability 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.
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 every Tuesday 4 - 5 pm (CEST) under this link.
Next open office: June 15th, 2021 4 - 5 pm (CEST).
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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.
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.
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” —...Read on
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...Read on
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...Read on