eToxPred

 
   
standalone libraries
 

A new approach to reliably estimate the toxicity and synthetic accessibility of small organic compounds. eToxPred employs machine learning algorithms trained on molecular fingerprints to evaluate drug candidates. Its performance was assessed against multiple datasets containing known drugs, potentially hazardous chemicals, natural products, and synthetic bioactive compounds.

  
eToxPred
If you use eToxPred, please cite the following paper:
1 Pu L, Naderi M, Liu T, Wu HC, Mukhopadhyay S, Brylinski M. (2019) eToxPred: A machine learning-based approach to estimate the toxicity of drug candidates. BMC Pharmacol Toxicol 20 (1): 2.