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From physicochemistry to absorption and distribution: predictive mechanistic modelling and computational tools
Abstract
During the past decade, the pharmaceutical industry has invested considerably in technologies that have the potential to increase throughput in discovery projects. For large compound libraries, efficacy, availability and safety should be determined as early and as reliably as possible. The latest step in this effort is the implementation of in silico methods that combine and interpret (sometimes replace) experimental in vitro data. For ADME properties (absorption, distribution, metabolism and excretion) rational predictive models have been developed that rely on basic physicochemical input data and on mechanistic descriptions of the underlying biophysical and biochemical processes. Some of these models have become commercially available (e.g., GastroPlus: Simulations Plus; PK-Map, PK-Sim: Bayer Technology Services). The contribution of such models to an optimised research and development process will be discussed.
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“In addition to the mechanistic models available in Simcyp for estimation of K p values, the PK‐Sim standard 45 and Schmitt 46 models can be applied in PK‐Sim.”
From Does the choice of applied physiologically‐based pharmacokinetics platform matter? A case study on simvastatin disposition and drug–drug interaction (2022) · cites this paper as [45]
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Metadata
- Authors
- Willmann, S., Lippert, J., & Schmitt, W.
- Affiliations
- Bayer (Germany) (DE)
- Venue
- Expert Opinion on Drug Metabolism & Toxicology
- Publisher
- Informa UK Limited
- Published
- 2005-06
- Volume
- 1
- Issue
- 1
- Pages
- 159-168
- ISSN
- 1742-5255 (ISSN-L)
- 1744-7607
- OpenAlex
- W2031742675
- Cited by
- 140
- References
- 19
- Citations by year
- 2026: 7 · 2025: 6 · 2024: 8 · 2023: 9 · 2022: 11 · 2021: 12 · 2020: 6 · 2019: 4 · 2018: 4 · 2017: 6 · 2016: 6 · 2015: 3 · 2014: 3 · 2013: 6 · 2012: 5
- FWCI
- 6.05
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Expert Opinion on Drug Metabolism & Toxicology (publishedVersion)
- PubMed (publishedVersion)
- Topics
- Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
- Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Pharmaceutical Science › Drug Solubulity and Delivery Systems
- Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Pharmacology › Pharmacogenetics and Drug Metabolism
- Keywords
- ADME prediction, absorption, distribution, metabolism, excretion, physicochemical properties, computational drug discovery, physiologically based pharmacokinetic modeling, GastroPlus, PK-Sim
- MeSH terms
- Animals, Drug Evaluation, Preclinical, Pharmaceutical Preparations, Humans, Intestinal Absorption, Predictive Value of Tests, Technology, Pharmaceutical, Computational Biology
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