Upcoming SAMPL workshops

The 2019 D3R/SAMPL Joint Workshop

The next face-to-face workshop is Aug. 22-23, 2019 in San Diego, joint with D3R. Participation is relatively limited but we are checking on whether virtual attendance is a possibility.

Other potential workshops

  • Possible inaugural EuroSAMPL workshop, Nov. 4-5, 2020, following GCC 2020 in Mainz, Germany; this is pending funding and other details and is not yet confirmed.
  • SAMPL 2021, dates TBD, Irvine, CA
  • Possible EuroSAMPL in 2021 or 2022
  • SAMPL 2022, dates TBD, Irvine, CA

Previous recent workshops

The SAMPL6 LogP Virtual Workshop

We had a virtual pre-workshop on the SAMPL6 LogP challenge on Thursday, May 16, 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. Part of the goal is to facilitate discussion so that participants can work together to maximize lessons learned in the lead up to the August in-person D3R/SAMPL workshop and the JCAMD special issue. We hope this early workshop will result in additional follow-up afterwards.

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. ConcepciĆ³n); 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.