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:
- Protein-ligand binding to the Pleckstrin homology domain interacting protein (PHIP) second bromodomain (PHIP2), in at least three phases.
- 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
More on the PHIP2 binding challenge
We are excited to announce a new set of SAMPL7 challenges focusing on protein-ligand binding, in partnership with the XChem facility for fragment screening at Diamond Light Source. The second bromodomain of PHIP (PHIP2) was targeted in an extensive X-ray crystallographic fragment screening experiment, leading to the 3D structures of multiple hits. This SAMPL7 challenge will take advantage of this dataset, addressing computational methods for the discrimination of binders from non-binders, binding pose predictions, and the unique opportunity to select new candidate ligands from a database, to be validated experimentally by X-ray crystallography at the Diamond Light Source (Harwell, UK).
Details will be posted to our SAMPL7 GitHub repository (github.com/samplchallenges/sampl7) and the SAMPL website (https://samplchallenges.github.io) very soon; we’re targeting a Nov. 1 start date for Phase 1 (focused on identification of binders).
This challenge breaks out into at least three phases on a tight timeline: 1) Identification of binders from fragment screening (likely due Nov. 28) 2) Prediction of fragment binding modes (likely due Dec. 12) 3) Selection of new compounds for screening from an experimental database (likely due Jan. 13)
The timeline for components 1 and 2 has to be tight given the timeframe for experimental compound screening (Phase 3), as the experiments are already scheduled.
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 was followed by a joint D3R/SAMPL workshop in San Diego, Aug 22-23, 2019, immediately before the San Diego ACS National Meeting. A special issue of JCAMD is being prepared 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.