This provides talks from the SAMPL6 logP virtual workshop, going over early challenge results and analysis.
Overview:
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. 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.
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