Upcoming SAMPL workshops

Upcoming workshops

  • GCC 2022 and the EuroSAMPL satellite workshop will take place May 8-12, 2022 in Garmisch-Partenkirchen in the German Alps. Updates will be posted here (PDF flier here). This will be at a pleasant time of year in a gorgeous location.
  • TBD

Previous workshops

We had a 2019 face-to-face workshop Aug. 22-23, 2019 in San Diego, joint with D3R. Due to technical difficulties, talk recordings are in general not available, unfortunately.

We ran a SAMPL virtual workshop Nov. 4-5, 2020, in coordination with GCC. Originally this had been planned to be a EuroSAMPL workshop in person in Germany, but with COVID-19 it was switched to a virtual format and had participation from the US, Europe, and elsewhere. This was a satellite meeting of the German Conference on Cheminformatics (GCC). Participants were encouraged to join both workshops. Full details are available on the GCC/SAMPL2020 site. Slides (and in some cases video) from some talks are available online; speakers also have recordings of their own talks, so if you are interested in a talk which is not available online, feel free to ask the speaker about it.

The SAMPL7 host-guest virtual workshop

We had a virtual workshop on the SAMPL7 host-guest challenge; talks are online at that link and cite-able via the relevant DOI, along with the list of talks/schedule, etc.

The SAMPL6 LogP Virtual Workshop

We had a virtual pre-workshop on the SAMPL6 LogP challenge on Thursday, May 16, 2019, beginning at 7 am US Pacific time. SAMPL6 logP virtual workshop video and presentation slides are now available.

Overview/Purpose

The purpose of this workshop was to go over a preliminary evaluation of results, begin considering analysis and lessons learned, and nucleate opportunities for follow up and additional discussion.

Agenda

The workshop agenda was (all times US Pacific (PDT; UTC-7)):

  • 7-7:10 am: Welcome, introductions, and purpose; David Mobley (UCI)
  • 7:10-7:50 am: Experiments and overview of results, Mehtap Isik (MSKCC); 30 minute talk + 10 minutes of questions/discussion.
  • 7:50-8:05 am: log P Predictions Using SMx or LSER With Training Data from DrugBank.ca, Andrew Paluch (Miami University, Ohio)
  • 8:05-8:35 am: Christoph Loschen (Cosmologic), COSMO-RS based predictions for the SAMPL6 logP challenge; 20 minute talk + 10 minutes of questions/discussion
  • 8:35-8:55 am: Prediction of partition coefficients for drug-like componds, Nicolas Tielker (TU Dortmund); 12 minute talk + 8 minutes of questions/discussion
  • 8:55-9:15 am: logP results with atom in molecules atomic charges, Esteban Vohringer-Martinez (Univ. Concepción); 15 minute talk + 5 minutes of questions/discussion.
  • 9:15 am-9:25 am: Alexey Nikitin; 5 minute talk + 5 minutes of discussion.
  • 9:25-10 am: Discussion and follow up opportunities.

Updated: