GTM-Based QSAR Models and Their Applicability Domains.

@article{Gaspar2015GTMBasedQM,
  title={GTM-Based QSAR Models and Their Applicability Domains.},
  author={H{\'e}l{\'e}na A. Gaspar and Igor I. Baskin and Gilles Marcou and Dragos Horvath and Alexandre Varnek},
  journal={Molecular informatics},
  year={2015},
  volume={34 6-7},
  pages={348-56}
}
In this paper we demonstrate that Generative Topographic Mapping (GTM), a machine learning method traditionally used for data visualisation, can be efficiently applied to QSAR modelling using probability distribution functions (PDF) computed in the latent 2-dimensional space. Several different scenarios of the activity assessment were considered: (i) the… CONTINUE READING