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https://github.com/choderalab/sampl6-logp-challenge-virtual-workshop

This repository contains slide decks of presentations that took place in SAMPL6 logP Challenge Virtual Workshop on May 16th, 2019.

https://github.com/choderalab/sampl6-logp-challenge-virtual-workshop

Science Score: 23.0%

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Repository

This repository contains slide decks of presentations that took place in SAMPL6 logP Challenge Virtual Workshop on May 16th, 2019.

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  • Host: GitHub
  • Owner: choderalab
  • Default Branch: master
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  • Size: 12.1 MB
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Created about 7 years ago · Last pushed over 6 years ago

https://github.com/choderalab/SAMPL6-logP-challenge-virtual-workshop/blob/master/ 

[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3518862.svg)](https://doi.org/10.5281/zenodo.3518862)


# SAMPL6 log *P* Challenge Virtual Workshop

This repository contains slidedecks of presentations that took place in SAMPL6 log *P* Challenge Virtual Workshop on May 16th, 2019.
In this workshop, SAMPL6 organizers and participants discussed the structure of blind octanol-water partition coefficient prediction challenge, collection of experimental data, overall performance evaluation of participating methods, and various prediction methods participants had used. 

### Presentations
* Mehtap Isik (MSKCC) - "SAMPL6 Part II Partition Coefficient Challenge Overview and Experimental Data Collection"
* Andrew Paluch (Miami University, Ohio) -  "log *P* Predictions Using SMx or LSER With Training Data from DrugBank.ca"
* Christoph Loschen (Cosmologic) - "COSMO-RS based predictions for the SAMPL6 logP challenge"
* Nicolas Tielker (TU Dortmund) - "Prediction of partition coefficients for drug-like compounds"
* Esteban Vohringer-Martinez (Univ. Concepcin) - "Log *P *Results with Atom in Molecules Atomic Charges"
* Alexei Nikitin

[The SAMPL6 logP Virtual Workshop Zenodo page](https://zenodo.org/record/3518862#.XbsBvpNKho4) includes workshop overview, agenda, and video recording.  

SAMPL6 logP Challenge Virtual Workshop video recording is also available:  
[https://www.youtube.com/watch?v=FWUPXG8U3UE](https://www.youtube.com/watch?v=FWUPXG8U3UE)

Please refer to [SAMPL6 repository](https://github.com/MobleyLab/SAMPL6/) for all information related to SAMPL6 Part II Log *P* Prediction Challenge including challenge instructions, experimental log *P* dataset, blind predictions, and analysis of results.

Owner

  • Name: Chodera lab // Memorial Sloan Kettering Cancer Center
  • Login: choderalab
  • Kind: organization
  • Email: john.chodera@choderalab.org
  • Location: Memorial Sloan-Kettering Cancer Center, Manhattan, NY

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