ADMETopt

Optimize your lead compound with consideration of ADMET properties

Input the SMILES of the compound to optimize

ADMETopt Profile

The ADMETopt is a webserver that can be used to optimize lead compounds using scaffold hopping and ADMET (Absorption, distribution, metabolism, excretion, and toxicity) screening.

More than 50 thousand unique scaffolds were extracted by fragmenting chemical libraries, including ChEMBL and Enamine. Up to 14 drug-likeness and ADMET properties can be predicted to screen the potential molecules. The ADMET models were built in previous studies and are available in admetSAR1.

Supported properties for optimization

  • ADMET related properties
    • Molecular weight
    • AlogP
    • LogS
    • Number of rotatable bonds
    • Number of H-bond acceptors
    • Number of H-bond donors
    • Number of halogens
  • ADMET predictive models
    • Blood brain barrier (BBB)
    • P-glycoprotein inhibitor (P-gpi)
    • Carcinogens
    • Ames toxicity
    • Acute oral toxicity
    • Human ether-a-go-go-Related Gene Inhibition
    • Human intestinal absorption
    • CYP450 inhibitory promiscuity

News & Updates

  • September 25, 2018, Paper published by J. Chem. Inf. Model. 10.1021/acs.jcim.8b00532
  • March 25, 2018, ADMETopt was released.
Copyright @ 2018 admetSAR