A PMML Based Melting Point Model

Researchers: Jean-Claude Bradley, Andrew Lang, Villu Ruusmann

Introduction

PMML is an open standard for the exchange of statistical and data mining models (http://www.dmg.org/v4-1/GeneralStructure.html). Here, we are developing a minimal workflow, where QSAR models are developed using the popular R language environment, exported in PMML data format, and deployed as a stand-alone REST web service (https://github.com/vruusmann/qsartoolbox).

Currently, you should use Rajarshi Guha's CDK Descriptor GUI (https://github.com/rajarshi/cdkdescui) or Rcdk (http://cran.r-project.org/web/packages/rcdk/index.html) for data table preparation. QSAR Toolbox assumes that Descriptor identifiers in PMML files follow CDKDescGUI conventions.

Procedure

We began by calculating descriptors for