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- 2010 Oxford (Discovery)
- 2010 Oxford (ADMET)
- 2009 Oxford (Discovery)
- 2009 Oxford (ADMET)
- Bassan, A
- Cronin, M
- Hardy, B
- Helma, C
- Hopfinger, T
- Judson, P
- Leahy, D
- Madden, J
- Michielan, L
- Narayanan, D
- Myatt, G
- Obrezanova, O
- Thomas, S
- Zamora, I
- Poster Session
- Bursary Award
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| Predictive ADMET Workshop | | | An interactive workshop on in silico-based Predictive ADME and Toxicology Methods, Applications and Case Studies
a Hands-on 5 Day eCheminfo Workshop Week
27-31 July 2009; Medical Sciences Teaching Center, Oxford University, Oxford, UK
facilitated by Barry Hardy
Work through in detail and discuss case studies, practical examples, methods and emerging techniques with leading modelling experts!
Predictive ADME-guided Library Design
Cytochrome-mediated Metabolism
Read-Across & Database Lookup
Knowledge-based Reasoning Toxicity Prediction
Prediction of Chemical Carcinogenicity
QSAR Validation
Regulatory Assessment Strategies
REACH-compliant Chemical Hazard Assessment
OECD Principles and Reporting Formats
Modelling Skin Penetration, Irritation and Sensitization
QSAR-based Predictive ADMET Workflows
| These workshops are aimed to provide a set of stimulating hands-on problem-solving activities used latest advanced modelling techniques and case studies of relevance to research scientists, modellers, risk assessors, and product developers needing to predict the absorption, distribution, metabolism and excretion (ADME) and toxicity of chemical compounds.
Workshop groups will study problems with hands-on examples using leading-edge methods and software and discuss complex issues highlighted by examples presented by instructors. A case study set will be used to link all workshop activities throughout the week.
Software packages and an IT classroom will be used by instructors and participants to work through Predictive ADME and Toxicology problems. Participants may propose problems and issues to the faculty ahead of the workshop. Participants will also have ample opportunity to work in small groups on problems and case studies and to discuss their perspectives and criticisms of the cases and methods studied.
A Bursary Award will be used to support the attendance of a selection of academic participants at the workshop.
More Information....
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Workshop Instructors
Barry Hardy (Douglas Connect), Ismael Zamora (Pompeu Fabra University and Lead Molecular Design), Christoph Helma (in silico toxicology), David Leahy (University of Newcastle), Philip Judson (Lhasa), Anton Hopfinger (University of New Mexico), Mark Cronin (Liverpool John Moores University), Olga Obrezanova (Optibrium), Glen Myatt (Leadscope), Judith Madden (Liverpool John Moores University), Arianna Bassan (S-IN), Simon Thomas (Cyprotex Discovery)
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Drug Design Workshop
A second workshop week focusing on the case study application of drug discovery informatics and design methods will take place the preceeding week of 20-24 July 2009. Participants may participate in either week or both.
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Workshop Program
Monday July 27
08.30 Registration Open
09.00 Overview of Workshop Activities, Barry Hardy (Douglas Connect)
09.15 Library Design incorporating ADME Prediction and Metabolic Properties, Ismael Zamora (Pompeu Fabra University and Lead Molecular Design)
More Information....
12.00 Lunch
13.00 Using Database look-ups, Read Across, and Predictive Models to assess the Toxicity of Compounds, Glenn Myatt (Leadscope)
More Information....
16.00 Computational ADMET using ONTOMINETM: A Functional Group and Knowledge-based Approach, Dilip Narayanan (Systems Biology Worldwide)
17.00 Introduction to Case Studies, Led by Barry Hardy (Douglas Connect)
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17.30 Group Work and Discussion on Workshop Case Study Problems
18.30 Poster Session with Refreshments and Food
More Information on Poster Abstracts....
Tuesday July 28
8.45 Knowledge-based Reasoning for the Prediction of Toxicity and Metabolism, Philip Judson (Lhasa Ltd.)
More Information....
11.20 Group Work on Workshop Case Study Problems
12.20 Classification Approaches for the Prediction of the Isoform Specificity of Cytochrome P450 Substrates and Modeling Aquatic Toxicity of Chemicals, Lisa Michielan (Università di Padova)
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13.00 Lunch
14.00 Lazy-Structure-Activity-Relationships (lazar) for the in silico Prediction of Chemical Carcinogenicity, Christoph Helma (in silico toxicology)
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17.00 Group Work on Workshop Case Study Problems
18.00 End of Workday
18.00 Punting
Wednesday July 29
09.00 Application of Structure-Activity Relationships in REACH-compliant Chemical Hazard Assessment, Arianna Bassan (S-IN)
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12.00 Group work on case study problems
13.00 Lunch
14.00 QSAR Validation Criteria and Concepts, Judith Madden (School of Pharmacy and Chemistry, Liverpool John Moores University)
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Group work on case study problems will be integrated throughout the session.
16.30 Category Formation and Read-Across, Mark Cronin (School of Pharmacy and Chemistry, Liverpool John Moores University)
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18.00 Group work on case study problems
19.00 End of Workday
Thursday July 30
8.45 Modelling Skin Penetration, Irritation, Sensitization and Penetration Enhancement, Tony Hopfinger (University of New Mexico)
More Information....
11.30 Group Work on Workshop Case Study Problems
12.30 Lunch
13.30 ADME QSAR Modelling to Guide Drug Design, Olga Obrezanova (Optibrium)
More Information....
16.30 Group Work on Workshop Case Study Problems
18.00 End of Workday
Friday July 31
8.45 Evaluation of Strengths and Weaknesses of QSAR-based Predictive ADMET Workflows, David Leahy (University of Newcastle)
More Information....
11.15 Group Discussion of Workshop Case Study Results
12.30 Lunch
13.30 PBPK Modelling for the Integration of ADME Data During Early Drug Discovery, Simon Thomas (Cyprotex Discovery Ltd)
More Information....
15.30 End of Workshop
The workshops will take place at The Medical Sciences Teaching Center, Oxford University, Oxford, UK.
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