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.
Details of these are available on the SAMPL8 GitHub repository.
Several additional challenges are planned as part of the SAMPL8 series. We recently finalized work with GSK on data collection for a partitioning challenge, and with NCATS on data collection for potential protein-ligand binding challenges (including on NanoLuc binding). The GSK challenge will be part of SAMPL8, with additional details forthcoming at our Nov. 2020 workshop. Details of teh 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.