reviewMoleculesJan 12, 2023GOLD OA

Evaluation of Free Online ADMET Tools for Academic or Small Biotech Environments

JDJúlia DulsatBLBlanca López-NietoRERoger Estrada‐TejedorJIJosé I. Borrell

Institut Químic de Sarrià · Universitat Ramon Llull

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Abstract

For a new molecular entity (NME) to become a drug, it is not only essential to have the right biological activity also be safe and efficient, but it is also required to have a favorable pharmacokinetic profile including toxicity (ADMET). Consequently, there is a need to predict, during the early stages of development, the ADMET properties to increase the success rate of compounds reaching the lead optimization process. Since Lipinski’s rule of five, the prediction of pharmacokinetic parameters has evolved towards the current in silico tools based on empirical approaches or molecular modeling. The commercial specialized software for performing such predictions, which is usually costly, is, in many cases, not…

Citation impact

200
total citations
FWCI
37.94
Percentile
100%
References
47
Citations per year

Authors

4

Topics & keywords

Topics
Keywords
  • In silico
  • Computer science
  • Lipinski's rule of five
  • Computational biology
  • Process (computing)
  • Biochemical engineering
  • Physiologically based pharmacokinetic modelling
  • Drug development
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