Details of upcoming SAMPL in-person and virtual workshops, including agendas as applicable.
Currently we are running three host-guest binding challenges, with submission deadlines in October and November, 2019, including:
- Host-guest binding on octa acid derivatives (Gibb lab); deadline Nov. 1, 2019.
- Host-guest binding on modified cyclodextrin derivatives (Gilson lab); deadline Nov. 1, 2019
- Host-guest binding on a glycouril clip-like host (Isaacs lab); deadline Oct. 1, 2019
Details of these are available on the SAMPL7 GitHub repository.
Several additional challenges are planned as part of the SAMPL7 series. Most immediately, we are working with GSK on data collection for a partitioning challenge, and with NCATS on data collection for two potential protein-ligand binding challenges (on HSA and NanoLuc binding). Depending on data collection timescales these may comprise part of the SAMPL7 series, or may become part of SAMPL8. As the GSK logD dataset is currently in the data collection phase, we tentatively expect it will be part of SAMPL7, likely in late 2019 or early 2020. 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 will involve multiple component challenges with multiple deadlines.
Wrapping up SAMPL6
SAMPL6 Part II, which is currently in the analysis phase, focused on an octanol-water log P prediction challenge. The Log P prediction challenge will be followed by a joint D3R/SAMPL workshop in San Diego, Aug 22-23, 2019, immediately before the San Diego ACS National Meeting; a virtual workshop is planned for May 16, 2019 (contact David Mobley if you are interested in attending). A special issue of JCAMD is planned with a submission deadline of Oct. 15 (with articles typically appearing in submission order, and the first few articles getting priority for cover art). Join our SAMPL6 e-mail list if you would like announcements pertaining to these events.