Drugathon 2023

Important pages for the live event

Help Compound submission Event space (Gathertown) Target structure Leaderboard

Collaborative discovery of novel drug candidates

After the amazing feedback and praise from the drug discovery community, we are excited to announce the second virtual BioSolveIT Drugathon!
Again, BioSolveIT cordially invites all drug discovery enthusiasts across the globe to participate in this year's Drugathon event to discover drug candidates for neglected and scarcely investigated diseases.

The online event starts on August 2nd 2023 at 4 pm (CEST/Berlin) and will be attend-able for 24 hours allowing users from every time zone to join conveniently. Several "Design Sessions" in workshop style shall accompany the event, so that beginners and seasoned drug designers can contribute.

The target of the Drugathon 2023 will be The non-structural protein 10 (Nsp10) from SARS CoV-2.
Spread the word! Our hashtag will be #Drugathon23.

Disclaimer

The selection of submitted compounds to be synthesized is at BioSolveIT’s sole and free discretion. Participants agree that any kind of content (e.g., suggestions, submissions, chat communications) shared as part of the Drugathon may be used by other participants for their own suggestions and submissions or other content. In this regard, participants accept all risks of using other participants' content. It’s not allowed to share content that infringes 3rd party intellectual property or privacy rights. Participants indemnify, hold harmless and defend BioSolveIT from and against all damages and costs arising out of or in connection with such a 3rd party claim.
When you submit your registration, we will use your data in accordance with the terms of our privacy policy.

This year's target: Nsp10 — Critical Cofactor for Activation of Replicative Enzymes

We are thrilled to announce the target structure for this year’s Drugathon event: The non-structural protein 10 (Nsp10) from SARS CoV-2!
Once again, BioSolveIT is teaming up with HIPS and the Hirsch Group to jointly develop groundbreaking pharmaceutical candidates aimed at the promising therapeutical candidate.

This year presents an array of exciting and valuable developments:
Firstly, there have been recent publications highlighting four complexes of Nsp10 that contain fragment molecules (highlighted in green). These publications offer intriguing possibilities for advancing fragment growth strategies by utilizing the co-crystallized ligands as starting points.
Secondly, a potentially druggable cavity near the pocket where the fragments bind has been proposed. BioSolveIT seized this opportunity and conducted docking studies with numerous other fragments, ultimately selecting 100 diverse candidates with favorable interactions (highlighted in blue). Consequently, users now have numerous ideas to explore, including expanding from one binding site to another, merging and linking fragments, or simply enhancing the structure of the suggested candidates.

Outline of the 24-Hour Event

Participants in the 24-hour event will receive exclusive licenses to BioSolveIT applications, including both drug discovery platforms SeeSAR and infiniSee. This ensures uniform scientific methodology and comparability among participants. Throughout the event, the BioSolveIT team will be present continuously to support the community and assist in coordinating the submission of compounds.
Additionally, to ensure accessibility for all participants, the event platform will offer several help guides, allowing participants to enter the event at their convenience, regardless of time zones.

We are excited about our collaboration with the Hirsch group from the Helmholtz Institute for Pharmaceutical Research Saarland (HIPS). Dr. Gwenaëlle Jézéquel will provide an introduction to this year's Drugathon target.

Once again, we are thrilled to extend a warm welcome to our esteemed global distributors, who will be providing comprehensive introductions to BioSolveIT applications in various languages. Their presence ensures that participants from diverse linguistic backgrounds can fully engage and explore the potential of these cutting-edge tools for drug discovery and research. We value the opportunity to collaborate with our international partners and believe that this multi-lingual approach will foster a more inclusive and enriching experience for all participants in our event. Together, we strive to advance scientific knowledge and innovation on a global scale.

Intro to a BioSolveIT Drugathon

  • What is a Drugathon?
The BioSolveIT Drugathon is an event where drug discovery enthusiasts across the globe gather to computationally design and suggest novel drug candidates to combat current challenges and scarcely investigated diseases.
  • Joint efforts
Participants will receive access to BioSolveIT applications (notably SeeSAR and infiniSee) and work on a provided PDB structure containing a ligand to improve its binding affinity through modification and ideation (e.g., molecular decoration, scaffold replacement, and growing, ...). Results will be shared in the community to speed up the progress and increase fun.
  • The goal of the Drugathon
BioSolveIT invests 10,000€ as financial resources to purchase the most promising compound suggestions. Those will be tested in collaboration with an academic partner, and the results will be published in a peer-reviewed journal. Contributors will receive respective recognition and acknowledgement.

A hackathon for drug discovery

Hackathons are collaborative events where a group of people come together to work on a common goal. Ideally, by the end of the event, one or several solutions are created through joint efforts.
Similarly, the Drugathon is intended to connect the scientific community across the globe for a full one-day event with the objective to design and discover novel small molecules for a target of interest. Starting from a provided PDB structure, users can work together on an initial fragment or small molecule binder to find the best molecular decorations, substitutions and replacements for the core. Participants can upload and share their designed and modified structures with the community to promote the drug design progress. The community can pick up suggestions from other participants and use them as starting points for their own ideas. This makes the ideation process more promising — and fun.
Upon sighting the proposals, BioSolveIT will invest 10,000€ to purchase and synthesize the compounds with the best predicted affinity among the suggestions submitted by the community. This will be done in collaboration with a partner for hit validation. Finally, confirmed hits will be published in a peer-reviewed scientific journal with the respective recognition and acknowledgement of contributors.

Design with BioSolveIT applications

Participants will receive exclusive licenses to BioSolveIT applications — including both our renowned drug discovery platforms SeeSAR for 3D design and infiniSee for Chemical Space navigation to ensure uniform scientific methodology and comparability. The BioSolveIT team will be continuously present during the 24 hour event to support the community and coordinate the submissions of compounds.
Furthermore, several help guides will be made available on the event platform to allow time-independent entry to the event.

Creative on-the-fly design

With the provided licenses for BioSolveIT applications, users can select which path they want to take to improve the affinity of the compound: Use FastGrow to speedily decorate a molecule and fill out nearby binding pockets — or design novel compounds on your own with the Molecule Editor. Use infiniSee to search for compounds related to your suggestions that are also commercially available. Or, simply download a virtual library, dock your compounds by applying pharmacophore constraints to keep the important interactions, and score your compounds. Any such means is accepted to arrive at a potent binder.
The guiding values for assessment of compound suggestions will be the HYDE affinity estimation, molecular torsions, and inter- and intramolecular clashes calculated within SeeSAR.

Disclaimer

The selection of submitted compounds to be synthesized is at BioSolveIT’s sole and free discretion. Participants agree that any kind of content (e.g., suggestions, submissions, chat communications) shared as part of the Drugathon may be used from other participants for their own suggestions and submissions or other content. In this regard, participants accept all risks of using other participants' content. It’s not allowed to share content that infringes 3rd party intellectual property or privacy rights. Participants indemnify, hold harmless, and defend BioSolveIT from and against all damages and costs arising out of or in connection with such a 3rd party claim.
When you submit your registration, we will use your data in accordance with the terms of our privacy policy.