OpenAccessBelV2, PascalFrancis, Corpus, bibRecord, 000139

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

Identifieur interne : 000139 ( PascalFrancis/Corpus ); précédent : 000138; suivant : 000140

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

Auteurs : Alan Boobis ; Ursula Gundert-Remy ; Pierre Kremers ; Panos Macheras ; Olavi Pelkonen

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.

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.

Notice en format standard (ISO 2709)

Pour connaître la documentation sur le format Inist Standard.

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A03		`1`		`@0 Eur. j. pharm. sci.`
A05				`@2 17`
A06				`@2 4-5`
A08	`01`	`1`	`ENG`	`@1 In silico prediction of ADME and pharmacokinetics. Report of an expert meeting organised by COST B15`
A11	`01`	`1`		`@1 BOOBIS (Alan)`
A11	`02`	`1`		`@1 GUNDERT-REMY (Ursula)`
A11	`03`	`1`		`@1 KREMERS (Pierre)`
A11	`04`	`1`		`@1 MACHERAS (Panos)`
A11	`05`	`1`		`@1 PELKONEN (Olavi)`
A14	`01`			`@1 Section on Clinical Pharmacology, Imperial College @2 London @3 GBR @Z 1 aut.`
A14	`02`			`@1 Assessment of Chemicals, Bundesinstitut für Gesundheitlichen Verbraucherschutz und Veterinärmedizin @2 Berlin @3 DEU @Z 2 aut.`
A14	`03`			`@1 Advanced Technology Corporation, University Hospital, Institute of Pathology, B23, University of Liege @2 4000 Sart Tilman @3 BEL @Z 3 aut.`
A14	`04`			`@1 School of Pharmacy, University of Athens, Panepistimiopolis @2 Athens 15771 @3 GRC @Z 4 aut.`
A14	`05`			`@1 Department of Pharmacology and Toxicology, University of Oulu, PO Box 5000 @2 90014 Oulu @3 FIN @Z 5 aut.`
A20				`@1 183-193`
A21				`@1 2002`
A23	`01`			`@0 ENG`
A43	`01`			`@1 INIST @2 26027 @5 354000106820460010`
A44				`@0 0000 @1 © 2003 INIST-CNRS. All rights reserved.`
A45				`@0 46 ref.`
A47	`01`	`1`		`@0 03-0155044`
A60				`@1 P`
A61				`@0 A`
A64	`01`	`1`		`@0 European journal of pharmaceutical sciences`
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C01	`01`		`ENG`	@0 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.
C02	`01`	`X`		`@0 002B02A05`
C03	`01`	`X`	`FRE`	`@0 Pharmacocinétique @5 01`
C03	`01`	`X`	`ENG`	`@0 Pharmacokinetics @5 01`
C03	`01`	`X`	`SPA`	`@0 Farmacocinética @5 01`
C03	`02`	`X`	`FRE`	`@0 Article synthèse @5 04`
C03	`02`	`X`	`ENG`	`@0 Review @5 04`
C03	`02`	`X`	`SPA`	`@0 Artículo síntesis @5 04`
C03	`03`	`X`	`FRE`	`@0 Métabolisme @5 07`
C03	`03`	`X`	`ENG`	`@0 Metabolism @5 07`
C03	`03`	`X`	`SPA`	`@0 Metabolismo @5 07`
C03	`04`	`X`	`FRE`	`@0 Prédiction @5 10`
C03	`04`	`X`	`ENG`	`@0 Prediction @5 10`
C03	`04`	`X`	`SPA`	`@0 Predicción @5 10`
C03	`05`	`X`	`FRE`	`@0 Absorption @5 11`
C03	`05`	`X`	`ENG`	`@0 Absorption @5 11`
C03	`05`	`X`	`SPA`	`@0 Absorción @5 11`
C03	`06`	`X`	`FRE`	`@0 Distribution @5 12`
C03	`06`	`X`	`ENG`	`@0 Distribution @5 12`
C03	`06`	`X`	`SPA`	`@0 Distribución @5 12`
C03	`07`	`X`	`FRE`	`@0 Logiciel @5 13`
C03	`07`	`X`	`ENG`	`@0 Software @5 13`
C03	`07`	`X`	`SPA`	`@0 Logicial @5 13`
C03	`08`	`X`	`FRE`	`@0 Cytochrome P450 @5 14`
C03	`08`	`X`	`ENG`	`@0 Cytochrome P450 @5 14`
C03	`08`	`X`	`SPA`	`@0 Citocromo P450 @5 14`
C03	`09`	`X`	`FRE`	`@0 Elimination @5 15`
C03	`09`	`X`	`ENG`	`@0 Elimination @5 15`
C03	`09`	`X`	`SPA`	`@0 Eliminación @5 15`
C03	`10`	`X`	`FRE`	`@0 Modélisation @5 16`
C03	`10`	`X`	`ENG`	`@0 Modeling @5 16`
C03	`10`	`X`	`SPA`	`@0 Modelización @5 16`
N21				`@1 090`
N82				`@1 PSI`

Format Inist (serveur)

NO :	PASCAL 03-0155044 INIST
ET :	In silico prediction of ADME and pharmacokinetics. Report of an expert meeting organised by COST B15
AU :	BOOBIS (Alan); GUNDERT-REMY (Ursula); KREMERS (Pierre); MACHERAS (Panos); PELKONEN (Olavi)
AF :	Section on Clinical Pharmacology, Imperial College/London/Royaume-Uni (1 aut.); Assessment of Chemicals, Bundesinstitut für Gesundheitlichen Verbraucherschutz und Veterinärmedizin/Berlin/Allemagne (2 aut.); Advanced Technology Corporation, University Hospital, Institute of Pathology, B23, University of Liege/4000 Sart Tilman/Belgique (3 aut.); School of Pharmacy, University of Athens, Panepistimiopolis/Athens 15771/Grèce (4 aut.); Department of Pharmacology and Toxicology, University of Oulu, PO Box 5000/90014 Oulu/Finlande (5 aut.)
DT :	Publication en série; Niveau analytique
SO :	European journal of pharmaceutical sciences; ISSN 0928-0987; Irlande; Da. 2002; Vol. 17; No. 4-5; Pp. 183-193; Bibl. 46 ref.
LA :	Anglais
EA :	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.
CC :	002B02A05
FD :	Pharmacocinétique; Article synthèse; Métabolisme; Prédiction; Absorption; Distribution; Logiciel; Cytochrome P450; Elimination; Modélisation
ED :	Pharmacokinetics; Review; Metabolism; Prediction; Absorption; Distribution; Software; Cytochrome P450; Elimination; Modeling
SD :	Farmacocinética; Artículo síntesis; Metabolismo; Predicción; Absorción; Distribución; Logicial; Citocromo P450; Eliminación; Modelización
LO :	INIST-26027.354000106820460010
ID :	03-0155044

Links to Exploration step

Pascal:03-0155044

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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<fC03 i1="05" i2="X" l="SPA"><s0>Absorción</s0>
<s5>11</s5>
</fC03>
<fC03 i1="06" i2="X" l="FRE"><s0>Distribution</s0>
<s5>12</s5>
</fC03>
<fC03 i1="06" i2="X" l="ENG"><s0>Distribution</s0>
<s5>12</s5>
</fC03>
<fC03 i1="06" i2="X" l="SPA"><s0>Distribución</s0>
<s5>12</s5>
</fC03>
<fC03 i1="07" i2="X" l="FRE"><s0>Logiciel</s0>
<s5>13</s5>
</fC03>
<fC03 i1="07" i2="X" l="ENG"><s0>Software</s0>
<s5>13</s5>
</fC03>
<fC03 i1="07" i2="X" l="SPA"><s0>Logicial</s0>
<s5>13</s5>
</fC03>
<fC03 i1="08" i2="X" l="FRE"><s0>Cytochrome P450</s0>
<s5>14</s5>
</fC03>
<fC03 i1="08" i2="X" l="ENG"><s0>Cytochrome P450</s0>
<s5>14</s5>
</fC03>
<fC03 i1="08" i2="X" l="SPA"><s0>Citocromo P450</s0>
<s5>14</s5>
</fC03>
<fC03 i1="09" i2="X" l="FRE"><s0>Elimination</s0>
<s5>15</s5>
</fC03>
<fC03 i1="09" i2="X" l="ENG"><s0>Elimination</s0>
<s5>15</s5>
</fC03>
<fC03 i1="09" i2="X" l="SPA"><s0>Eliminación</s0>
<s5>15</s5>
</fC03>
<fC03 i1="10" i2="X" l="FRE"><s0>Modélisation</s0>
<s5>16</s5>
</fC03>
<fC03 i1="10" i2="X" l="ENG"><s0>Modeling</s0>
<s5>16</s5>
</fC03>
<fC03 i1="10" i2="X" l="SPA"><s0>Modelización</s0>
<s5>16</s5>
</fC03>
<fN21><s1>090</s1>
</fN21>
<fN82><s1>PSI</s1>
</fN82>
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<server><NO>PASCAL 03-0155044 INIST</NO>
<ET>In silico prediction of ADME and pharmacokinetics. Report of an expert meeting organised by COST B15</ET>
<AU>BOOBIS (Alan); GUNDERT-REMY (Ursula); KREMERS (Pierre); MACHERAS (Panos); PELKONEN (Olavi)</AU>
<AF>Section on Clinical Pharmacology, Imperial College/London/Royaume-Uni (1 aut.); Assessment of Chemicals, Bundesinstitut für Gesundheitlichen Verbraucherschutz und Veterinärmedizin/Berlin/Allemagne (2 aut.); Advanced Technology Corporation, University Hospital, Institute of Pathology, B23, University of Liege/4000 Sart Tilman/Belgique (3 aut.); School of Pharmacy, University of Athens, Panepistimiopolis/Athens 15771/Grèce (4 aut.); Department of Pharmacology and Toxicology, University of Oulu, PO Box 5000/90014 Oulu/Finlande (5 aut.)</AF>
<DT>Publication en série; Niveau analytique</DT>
<SO>European journal of pharmaceutical sciences; ISSN 0928-0987; Irlande; Da. 2002; Vol. 17; No. 4-5; Pp. 183-193; Bibl. 46 ref.</SO>
<LA>Anglais</LA>
<EA>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.</EA>
<CC>002B02A05</CC>
<FD>Pharmacocinétique; Article synthèse; Métabolisme; Prédiction; Absorption; Distribution; Logiciel; Cytochrome P450; Elimination; Modélisation</FD>
<ED>Pharmacokinetics; Review; Metabolism; Prediction; Absorption; Distribution; Software; Cytochrome P450; Elimination; Modeling</ED>
<SD>Farmacocinética; Artículo síntesis; Metabolismo; Predicción; Absorción; Distribución; Logicial; Citocromo P450; Eliminación; Modelización</SD>
<LO>INIST-26027.354000106820460010</LO>
<ID>03-0155044</ID>
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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

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