Details of upcoming SAMPL in-person and virtual workshops, including agendas as applicable.
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:
- 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.
Details of these are available on the SAMPL7 GitHub repository.
- 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.
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.