Drugathon 2022

Collaborative discovery of novel drug candidates

Joint efforts lead to the greatest outcomes through individual contributions, ideas, and expertise. Why not apply this approach to tackle modern challenges of drug discovery?
Hence, BioSolveIT cordially invites all drug discovery enthusiasts across the globe to participate in the Drugathon event to discover drug candidates for neglected and scarcely investigated diseases. The event starts on July 6th at 4 pm (CEST) and will be attendable 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 seasond drug designers can contribute.

The goal of the very first BioSolveIT Drugathon is to design and discover novel entries to combat the upcoming global antibiotic resistance crisis. Spread the word! Our hashtag will be #Drugathon22.

Register for the Drugathon with your name and affiliation via email.

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 participant’s 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.

What is the Drugathon?

Community

The 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 (e.g. SeeSAR and infiniSee) and work on a provided PDB structure containing a ligand to improve its binding affinity through modification (e.g., molecular decoration, scaffold replacement, and growing, ...). Results will be shared in the community to advance the progress.

Goal

BioSolveIT will invest 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.

What is the Drugathon?

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 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.
Afterwards, 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 the Helmholtz Institute for Pharmaceutical Research Saarland (HIPS) for hit validation. Finally, confirmed hits will be published in a peer-reviewed scientific journal with the respective recognition and acknowledgement of contributors.

Outline of the 24 hours event

Participants will receive exclusive licenses to BioSolveIT applications — including both drug discovery platforms SeeSAR and infiniSee 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.

We are glad to collaborate with Prof. Dr. Anna Hirsch from the Helmholtz Institute for Pharmaceutical Research Saarland (HIPS) who provides the exclusive in-house PDB structure for the Drugathon and will give an introduction to the topic of antibiotic drug discovery at the beginning of the event.
We will offer three workshops during the event to individually introduce the participants to the BioSolveIT applications. With this we want to provide a common ground for the users and facilitate the starting process.
  • 4 pm (CEST) July 6th
    Opening ceremony
    Prof. Dr. Anna Hirsch
    Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)
  • 4:15 pm (CEST) July 6th
    Introduction "Drug Discovery with BioSolveIT Applications"
  • 12:15 pm (CEST) July 7th
    Introduction "Drug Discovery with BioSolveIT Applications"
  • 8:15 am (CEST) July 7th
    Introduction "Drug Discovery with BioSolveIT Applications"
  • 4:00 pm (CEST) July 7th
    Closing remarks

Engage across the globe

To ensure participation for scientists of any residence we will offer several time slots for individual introductions to the software. We depicted three suggestions on the world map as orientation. Yet, participants can join the event at any time and stay as long as they want and are therefore not limited to a particular time slot for their country.
The main goal of the event is to create something as a group and therefore we encourage individual discussions and networking among the contributors. Since we want support the drug discovery community and tackle current challenges and satisfy the needs for novel drug candidates, we want to create a professional environment and offer equal opportunities for everybody.

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 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 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.

Register for the Drugathon with your name and affiliation via email.

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 participant’s 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.