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In silico prediction of ADME and pharmacokinetics. Report of an expert meeting organised by COST B15

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In silico prediction of ADME and pharmacokinetics. Report of an expert meeting organised by COST B15

Auteurs : Alan Boobis [Royaume-Uni] ; Ursula Gundert-Remy [Allemagne] ; Pierre Kremers [Belgique] ; Panos Macheras [Grèce] ; Olavi Pelkonen [Finlande]

Source :

European journal of pharmaceutical sciences [ 0928-0987 ] ; 2002.

RBID : Pascal:03-0155044

Descripteurs français

Pascal (Inist)
- Pharmacocinétique, Article synthèse, Métabolisme, Prédiction, Absorption, Distribution, Logiciel, Cytochrome P450, Elimination, Modélisation.
Wicri :
- topic : Logiciel.

English descriptors

KwdEn :
- Absorption, Cytochrome P450, Distribution, Elimination, Metabolism, Modeling, Pharmacokinetics, Prediction, Review, Software.

Abstract

The computational approach is one of the newest and fastest developing techniques in pharmacokinetics, ADME (absorption, distribution, metabolism, excretion) evaluation, drug discovery and toxicity. However, to date, the software packages devoted to ADME prediction, especially of metabolism, have not yet been adequately validated and still require improvements to be effective. Most are 'open' systems, under constant evolution and able to incorporate rapidly, and often easily, new information from user or developer databases. Quantitative in silico predictions are now possible for several pharmacokinetic (PK) parameters, particularly absorption and distribution. The emerging consensus is that the predictions are no worse than those made using in vitro tests, with the decisive advantage that much less investment in technology, resources and time is needed. In addition, and of critical importance, it is possible to screen virtual compounds. Some packages are able to handle thousands of molecules in a few hours. However, common experience shows that, in part at least for essentially irrational reasons, there is currently a lack of confidence in these approaches. An effort should be made by the software producers towards more transparency, in order to improve the confidence of their consumers. It seems highly probable that in silico approaches will evolve rapidly, as did in vitro methods during the last decade. Past experience with the latter should be helpful in avoiding repetition of similar errors and in taking the necessary steps to ensure effective implementation. A general concern is the lack of access to the large amounts of data on compounds no longer in development, but still kept secret by the pharmaceutical industry. Controlled access to these data could be particularly helpful in validating new in silico approaches.

Affiliations:

Allemagne, Belgique, Finlande, Grèce, Royaume-Uni
Angleterre, Berlin, Grand Londres, Province de Liège
Berlin, Liège, Londres

Links toward previous steps (curation, corpus...)

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to stream PascalFrancis, to step Curation: 000018
to stream PascalFrancis, to step Checkpoint: 000118
to stream Main, to step Merge: 001A62
to stream Main, to step Curation: 001A52

Le document en format XML

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<front><div type="abstract" xml:lang="en">The computational approach is one of the newest and fastest developing techniques in pharmacokinetics, ADME (absorption, distribution, metabolism, excretion) evaluation, drug discovery and toxicity. However, to date, the software packages devoted to ADME prediction, especially of metabolism, have not yet been adequately validated and still require improvements to be effective. Most are 'open' systems, under constant evolution and able to incorporate rapidly, and often easily, new information from user or developer databases. Quantitative in silico predictions are now possible for several pharmacokinetic (PK) parameters, particularly absorption and distribution. The emerging consensus is that the predictions are no worse than those made using in vitro tests, with the decisive advantage that much less investment in technology, resources and time is needed. In addition, and of critical importance, it is possible to screen virtual compounds. Some packages are able to handle thousands of molecules in a few hours. However, common experience shows that, in part at least for essentially irrational reasons, there is currently a lack of confidence in these approaches. An effort should be made by the software producers towards more transparency, in order to improve the confidence of their consumers. It seems highly probable that in silico approaches will evolve rapidly, as did in vitro methods during the last decade. Past experience with the latter should be helpful in avoiding repetition of similar errors and in taking the necessary steps to ensure effective implementation. A general concern is the lack of access to the large amounts of data on compounds no longer in development, but still kept secret by the pharmaceutical industry. Controlled access to these data could be particularly helpful in validating new in silico approaches.</div>
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In silico prediction of ADME and pharmacokinetics. Report of an expert meeting organised by COST B15

In silico prediction of ADME and pharmacokinetics. Report of an expert meeting organised by COST B15

Source :

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri