Current challenges

SAMPL7 has now concluded, but the physical properties special issue is open for submission. We recently launched some of the SAMPL8 challenges on host-guest binding, with our current challenge focusing on several guests binding to Gibb deep-cavity cavitands (GDCCs) (predictions due Feb. 4); a CB8 challenge has already concluded.

Challenges recently closed:

SAMPL7 challenges

Our SAMPL7 host-guest virtual workshop is available at this DOI: 10.5281/zenodo.3674155

Details of these are available on the SAMPL7 GitHub repository.

SAMPL8 challenges

Host-guest challenges:

Details of these are available on the SAMPL8 GitHub repository.

The SAMPL8 physical properties challenge:

We recently finalized work with GSK on data collection for a physical properties challenge. The data recently cleared legal review at GSK and the challenge is live. We have collected:

We will first run a pKa prediction challenge on the 24 compounds, and then a logD challenge. Deadlines are in summer 2021; refer to the SAMPL8 GitHub repository for details.

Upcoming challenges

Details of the NanoLuc challenge are still being worked out with NCATS. See our roadmap pages for more details.

Note that, in contrast to SAMPL0-5, the SAMPL numbering system now corresponds to phases rather than individual challenges. So, rather than corresponding to a single challenge with a single deadline, SAMPL7 and onward involve multiple component challenges with multiple deadlines.