ADMET (in Silico
Design of Bioactive Compounds: Absorption, Distribution, Metabolism,
Excretion and Toxicity) download page
BioActive Sciences Group meeting,
London 8-9 June 2005
Effective screening of compounds by in silico and high
throughput techniques is essential in modern pharmaceutical,
agrochemical and other new product development and registration.
ADMET2 was a two-day meeting with two inter-linked themes, namely
the computational prediction of absorption, distribution, metabolism
and excretion (ADME) and toxicity.
Day One focused on the prediction of ADME endpoints with
a programme that highlighted the optimisation of efficacy
and delivery of the molecule to the target. The state of the
art in the in silico prediction of uptake across membranes,
pharmacokinetics parameters and metabolism was presented.
The emphasis of Day Two was towards the development and application
of in silico models for toxicity. This will include
the sourcing of data for toxicological quantitative structure-activity
relationships (QSAR), models for human health effects, and
planned regulatory use of (Q)SARs with a discussion of the
implications for REACH, and how the lessons learned from regulatory
use of models can be integrated into lead compound development.
| Conference
programme (pdf 514 Kb) |
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| Wednesday 8 June - ADME |
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Chairman’s Introduction: Dr Han
van de Waterbeemd, Pfizer, UK |
| Session 1.1 Crossing the Barriers |
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Dr Caroline Green, Pfizer, UK |
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Computational
Prediction of Intestinal Absorption and Blood-brain
Barrier Permeation (abstract pdf 10Kb)
Dr David Clark, Argenta, UK (download
full presentation pdf 1.2Mb) |
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In Silico Modelling of Oral
Bioavailability
Dr Lourdes Cucurull-Sanchez, Pfizer, UK |
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Putting the Puzzle Together: PBPK-Modelling
as an Integrative Tool in Drug Metabolism and Pharmacokinetics
Dr Walter Schmitt, Bayer Technology Services, Germany |
| Session 1.2 Pharmacokinetics: Chair:
Dave Livingstone, Chemquest, UK |
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Evolution from Animal to Computer
: A Comparatively Accurate Computational Method for
the Prediction of Volume of Distribution in Humans
Dr Franco Lombardo, Pfizer, USA |
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Predictive ADMET Models - Recent Experiences
of a Chemical Fortune-Teller
Dr Andy Davis, AstraZeneca, UK |
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ADME In-Silico Models: Tools
for Drug Discovery
Dr Sandeep Modi, GlaxoSmithKline, UK |
| Session 1.3 Human Effects |
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Progress in Predicting Human Metabolism
In Silico
Prof Gabriele Cruciani, University of Perugia, Italy |
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Predicting
Metabolic Fate: The Role of Computer Reasoning in the
Generation of Metabolites (abstract pdf 16Kb)
(download full presentation
pdf 11Mb)
Dr Tony Long, Lhasa, UK |
| Thursday 9 June - Toxicity |
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Chairman’s Introduction: Dr Mark
Cronin, Liverpool John Moores University, UK |
| Session 2.1 Finding the Data and Regulatory
Acceptance |
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The
Development of an International Database of Toxicity
Testing Results (abstract pdf 7Kb) (download
full presentation pdf 41Kb)
Dr Rosemary Rodford, Consultant, UK |
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Data
Mining for Toxicity (abstract pdf 12Kb)
Dr Dan Neagu, Bradford University, UK (download
full presentation pdf 540 Kb) |
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The Role of the European Commission’s
Joint Research Centre in Promoting the Regulatory Acceptance
of (Q)SARs
Dr Grace Patlewicz, European Chemicals Bureau, Italy |
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Prospects
for Using Data from (Q)SARs and Expert Systems in Integrated
Testing Strategies for the Risk Assessment of Chemicals
(abstract pdf 8Kb)
Prof Bob Combes, FRAME, UK (download
full presentation pdf 360 Kb) |
| Session 2.2 Models for Human Health
Endpoint |
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Modelling
Chemical Reactivity to Predict Human Health Endpoints
Dr Dave Roberts, Consultant / Liverpool John Moores
University, UK (full presentation pdf 72 Kb) |
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Chemical Reactivity with Model Nucleophiles:
Predicting Skin Sensitization and Respiratory Irritation
Prof Terry Schultz, University of Tennessee, USA |
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Risk
Assessment using Commercial Software Packages to Predict
Human Health Endpoints (abstract pdf 7Kb)
Dr Nora Aptula, Unilever, UK |
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Practical Aspects of Using In Silico
Toxicology in Drug Discovery
Dr Scott Boyer, AstraZeneca, Sweden |
Organising Committee
Mark Cronin, Liverpool John Moores University
Dave Livingstone, ChemQuest
Han van de Waterbeemd, Pfizer
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