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Can the Internet help to meet the challenges in ADME and e-ADME?
H Van de Waterbeemd1, M De Groot
1Pfizer Global Research and Development, PDM, Department of Drug Metabolism, Sandwich, Kent, UK. han_waterbeemd@sandwich.pfizer.com
SAR and QSAR in Environmental Research
|August 20, 2002
Summary
Early pharmacokinetic and drug metabolism data are crucial for high-throughput screening (HTS). This review highlights internet resources for absorption, distribution, metabolism, and excretion (ADME) predictions, aiding compound selection.
Area of Science:
- Drug Discovery
- Pharmacokinetics
- Computational Chemistry
Background:
- High-throughput screening (HTS) necessitates early pharmacokinetic and drug metabolism data.
- Absorption, distribution, metabolism, and excretion (ADME) properties are critical for drug development.
- Increasing demand for rapid ADME data evaluation in early drug discovery phases.
Purpose of the Study:
- To review internet resources for ADME studies and predictions.
- To focus on resources for metabolism, P450 interactions, transporters, bioavailability, and pharmacokinetics.
- To provide tools for data analysis in drug discovery.
Main Methods:
- Discussion of in vivo and in vitro methods for ADME estimation.
- Exploration of in silico methods, including Quantitative Structure-Activity Relationship (QSAR) and modeling.
- Review of internet-based resources and databases relevant to ADME.
Main Results:
- Availability of high-throughput in vitro and in vivo ADME methods.
- Advancements in in silico ADME prediction using tailored descriptors.
- Identification of key internet resources for ADME data and analysis tools.
Conclusions:
- In silico and high-throughput methods are vital for early ADME assessment.
- Internet resources facilitate efficient ADME studies and predictions.
- These approaches aid in filtering virtual libraries and selecting compounds for screening.