Upcoming SAMPL workshops
Details of upcoming SAMPL in-person and virtual workshops, including agendas as applicable.
Current challenges
The SAMPL8 Physical Properites and Host-guest challenges are closed but, the SAMPL8 Physical Properties special issue still open for submission. Deadline TBA.
As a part of SAMPL8, we are also planning test run of a containerized docking method challenge using Docker containers; for more information, please see our containerized docking tutorial.
Challenges recently closed:
SAMPL8 challenges
Host-guest challenges:
- Host-guest binding for drugs of abuse binding to CB8; deadline was Sept., 2020.
- Host-guest binding for a series of compounds binding to Gibb deep cavity cavitand (GDCC) hosts; deadline Feb. 4, 2021.
- A GSK pKa/logD challenge (below)
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:
- pKa data for 24 compounds
- pH-dependent solubility for these compounds
- logD for 11 of these compounds for distribution between different phases: water-octanol, water-cyclohexane, water-ethyl acetate, water-heptane, water-MEK, water-TBME, and cyclohexane-DMF. Not all combinations of distribution coefficient are available because of compound solubility in the different phases. The total number of data points/combinations of (compound)x(phase identities) is between 40 and 50. Details on dataset collection are available in this talk from the GCC/EuroSAMPL workshop
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.
SAMPL7 challenges
SAMPL7 has now concluded, and the physical properties special issue is closed for submission.
- Protein-ligand binding to the Pleckstrin homology domain interacting protein (PHIP) second bromodomain (PHIP2), in three phases.
- Host-guest binding on octa acid derivatives (Gibb lab); deadline was Nov. 1, 2019.
- Host-guest binding on modified cyclodextrin derivatives (Gilson lab); deadline was Nov. 1, 2019
- Host-guest binding on a glycouril clip-like host (Isaacs lab); deadline was Oct. 1, 2019
- Physical property prediction (logP, pKa, permeability) for a congeneric series; deadline Sept. 15, 2020. Analysis results are now available.
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.
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.