Use SMILES to calculate the Lipinski Rule of Five

  Upload file (Formats: *.smi)


  • Usage: Click here for help when you meet a problem.
  • Batch computing limit : 5,000 molecules at one time.
  • To get the molecular structure you can use the editor or use JSME editor from Peter Ertl.
  • When using AlzheimerNet please cite :
    1. Cao, D.-S., et al., PyDPI: freely available Python package for chemoinformatics, bioinformatics, and chemogenomics studies. Journal of chemical information and modeling, 2013. 53(11): p. 3086-3096.
    2. Cao, D.-S., et al., ChemoPy: freely available python package for computational biology and chemoinformatics. Bioinformatics, 2013: p. btt105.
    3. Cao, D.-S., et al., In silico toxicity prediction of chemicals from EPA toxicity database by kernel fusion-based support vector machines. Chemometrics and Intelligent Laboratory Systems, 2015. 146: p. 494-502.

Copyright @ 2012-2014 Computational Biology & Drug Design Group,
School of Pharmaceutical Sciences, Central South University. All rights reserved.

The recommended browsers: Safari, Firefox, Chrome,IE(Ver.>8).