Plans are starting to shape up for the SAMPL6 blind prediction challenge, coming later this year! (Our overall SAMPL initiative is still unfunded and we need your input, but we are able to proceed with SAMPL6).
SAMPL6 will focus on host-guest binding on some familiar systems, as well as logD prediction with known (provided) pKa values for a series of small organic compounds. Experimental data will be collected during Summer 2017 and the challenge will be launched in Fall 2017, with due dates falling between Dec. 2017 and Jan. 2018. The challenge will culminate with a meeting in San Diego (joint with D3R) 21-23 Feb 2018. To be notified about details, please sign up for the SAMPL e-mail list at https://drugdesigndata.org/about/mailing-lists . Please visit the D3R SAMPL site for more regular updates.
Host-guest systems and timeline (all dates tentative):
SAMPL6 will include challenges focusing on the prediction of host-guest binding affinities on some familiar systems or their family members. Particularly, Lyle Isaacs is collecting new data on binding of small molecules to CB, and Bruce Gibb on the Gibb deep cavity cavitands (GDCCs) which featured in SAMPL5—specifically, “octa acid” and the tetramethylated version thereof (TEMOA, which was called OAMe in SAMPL5).
- Host-guest compounds are tentatively planned to be selected by Jul. 1
- Challenge details and tentative guests formally announced around Jul. 1
- Experimental data collection through early Sept.
- Final hosts/guests posted and submissions open Aug. 12
- Submission deadline Jan. 12
- Workshop Feb. 21-23
Physical property data (logD prediction) (all dates tentative):
SAMPL6 will include a challenge focused on the prediction of log distribution coefficients (logD) for a set of small molecules with supplied pKa measurements. Depending on data availability, an additional challenge for solubility prediction of the same compounds may be added. Data are being collected by the Chodera Lab in collaboration with Merck, and there should be opportunity for follow-up measurements if needed.
- Compound selection: Now until Jul. 1
- Sample data and possible compounds posted: Aug. 31
- Experimental data collection: Through Aug. 2017
- Final compounds posted and submissions open: Sept. 15
- Submissions due and experimental results posted around Dec. 15
- Workshop Feb. 21-23