Cited by 5Computational Drug Discovery MethodsPharmacogenetics and Drug MetabolismAnimal testing and alternatives

Early ADME/T Predictions: Toy or Tool?

Tetko, Igor V., Oprea, Tudor I.·2008·Chemoinformatics Approaches to Virtual Screening

Abstract

The successful development of new drugs critically depends on the ability of researchers to predict the ADME/T (absorption, distribution, metabolism, excretion, and toxicity) properties of chemical compounds. These properties are important to narrow the search for New promising Chemical Entities (NC...

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Registry

Crossref · 10.1039/9781847558879-00240

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139 of 139 references verified0 citation errors · 0 not checkable

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  • Traditionally, QSARs and other small-molecule property ML models use chemical structures as input, often encoded as SMILES.

    “Traditionally, QSARs and other small-molecule property ML models use chemical structures as input, often encoded as SMILES (Simplified Molecular Input Line Entry System) (88).”

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Authors
Tetko, I. V., & Oprea, T. I.
Affiliations
  • Helmholtz Munich (DE)
  • University of New Mexico (US)
Venue
Chemoinformatics Approaches to Virtual Screening
Published
2008-09-29
Pages
240-267
OpenAlex
W2341261432
Cited by
5
References
139
Citations by year
2026: 1 · 2023: 1 · 2017: 1 · 2012: 1
FWCI
0.97
Type
book chapter
Language
en
Open access
closed
Locations
Royal Society of Chemistry eBooks (publishedVersion)
Topics
  • Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
  • Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Pharmacology › Pharmacogenetics and Drug Metabolism
  • Health Sciences › Veterinary › Small Animals › Animal testing and alternatives
Keywords
ADMET prediction, drug discovery, absorption, distribution, metabolism, excretion, toxicity, predictive toxicology, chemical compound properties

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