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

ADMETopt2 Profile

The ADMETopt2 is a webserver that can be used to optimize the ADMET properties of lead compounds using scaffold hopping and transformation rules.

More than 50 thousand unique scaffolds were extracted by fragmenting chemical libraries, including ChEMBL and Enamine. Up to 105,780 transformation rules were derived from matched molecular pairs anaysis on a variety of ADMET property data sets. The optimized molecules were predicted with ADMET model from 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

  • ADME Properties
    • Blood Brain Barrier Permeability
    • Caco-2 Cell Permeability
    • Human Oral Bioavailability
    • Human Intestine Absorption
    • P-glycoprotein Inhibitor
    • CYP450 Inhibitory Promiscuity

  • Toxicity Properties
    • Ames Mutagenicity
    • Hepatoxicity
    • Carcinogenesis
    • Human Either-a-go-go
    • Eye Irritation & Eye Corrosion
    • Micronucleus
    • Skin Sensitisation
    • Respiratory Toxicity
    • Reproductive Toxicity
    • Mitochondiral Toxicity
    • Nephrotoxicity

  • Ecotoxicity Properties
    • Fish Aquatic Toxicity
    • Crustacean Aquatic Toxicity
    • Honey Bee Toxicity
    • Avian Toxicity

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
  • October 18, 2022, ADMETopt2 was released.
Copyright @ 2019 admetSAR