ADMETopt

Optimize your lead compound with consideration of ADMET properties

ADMETopt is free for non-commercial use only. For any other use, please

contact us

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 admetSAR.

Please cite:
Hongbin Yang, Lixia Sun, Zhuang Wang, Weihua Li, Guixia Liu, Yun Tang. ADMETopt: A Web Server for ADMET Optimization in Drug Design via Scaffold Hopping. J. Chem. Inf. Model. 2018, 58 (10), 2051–2056. ⇓

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

  • December 22, 2018, Add downloading button to download the results of recommended scaffolds.
  • September 25, 2018, Paper published by J. Chem. Inf. Model. 10.1021/acs.jcim.8b00532
  • March 25, 2018, ADMETopt was released.
Copyright @ 2019 admetSAR