Knowledge Base | What's New | Contact Us |

Quantitative Structure-Activity Relationship (QSAR)


Click to enlarge image.

  • Build prediction models.
  • Read in and use prediction models.
  • Predict compound properties - LogP, LogS, PSA, hERG, aggregation, CYP3A4, druglikeness, reactive chemical groups, Heats of Formation, Lipinski, etc..
  • Various methods for linear and non-linear QSAR including, both regression and classification methods.
  • Machine learning tools for regression or classification with the following kernels radial, scalar products, polynomial, sigmoid and tanimoto.
  • Cross validation and boot-strapping.
  • Save models and apply to large data sets.
  • A comprehensive suite of interactive data plotting tools.

Return to ICM-Chemist-Pro Main Page

Copyright © 2017 Molsoft LLC.
All rights reserved.
Terms of Use
Privacy Policy