Cited by 142Computational Drug Discovery MethodsDrug Solubulity and Delivery SystemsPharmacogenetics and Drug Metabolism

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From physicochemistry to absorption and distribution: predictive mechanistic modelling and computational tools

Willmann, Stefan, Lippert, Jörg, Schmitt, Walter·2005·Expert Opinion on Drug Metabolism & Toxicology

DOI 10.1517/17425255.1.1.159

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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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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. (2001) · Advanced Drug Delivery Reviews · doi:10.1016/s0169-409x(00)00129-0 · Cited by 18,139
Prediction of Pharmacokinetics Prior to In Vivo Studies. 1. Mechanism‐Based Prediction of Volume of Distribution
Poulin, P., & Theil, F. (2002) · Journal of Pharmaceutical Sciences · doi:10.1002/jps.10005 · Cited by 568
A general pattern for substrate recognition by P‐glycoprotein
Seelig, A. (1998) · European Journal of Biochemistry · doi:10.1046/j.1432-1327.1998.2510252.x · Cited by 531
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Selection criteria for drug‐like compounds
Muegge, I. (2003) · Medicinal Research Reviews · doi:10.1002/med.10041 · Cited by 425
Application of high-performance liquid chromatography based measurements of lipophilicity to model biological distribution
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Transporters involved in the elimination of drugs in the kidney: Organic anion transporters and organic cation transporters
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Self-citation

Show all 19 references

Research works printed but not linked: 2

MW HÄRTER, 2002, Combinatorial Chemistry - A Practical Handbook, Part IV
ROUSER G, 1968, Biological Membranes, Vol 1: Physical Facts and Function

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Authors: Willmann, S., Lippert, J., & Schmitt, W.
Affiliations: Bayer (Germany) (DE)
ORCID: Willmann, Stefan
Lippert, Jörg
Schmitt, Walter
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
DOI: 10.1517/17425255.1.1.159
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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From physicochemistry to absorption and distribution: predictive mechanistic modelling and computational tools

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