The autumn meeting which was sponsored by Takeda Cambridge was held on Thursday 8th November 2012 at Downing College, Cambridge. The Final Agenda is presented below. Click on links for available abstracts.
Further information regarding travel in Cambridge can be found here
The presentation Slides can be viewd by clicking on the [Slides] links in the Agenda below
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UK-QSAR & Cheminformatics Group Meeting 8th November 2012 |
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Start |
End |
Topic |
Speaker |
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09:00 |
09:30 |
Registration |
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Session 1 |
(Chair) David Livermore |
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09:30 |
09:35 |
Group business |
Andrew Leach |
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09:35 |
09:50 |
Welcome and Introduction to Takeda Cambridge
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Andy Ayscough (Takeda Cambridge) |
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09:50 |
10:25 |
Computational Tools for Facilitating the Fragment to Lead Process.[Slides] |
Ian Wall (GSK) |
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10:25 |
11:00 |
From Genome to Informed Design – some experiences with FBDD and Protein Kinases.[Slides] |
David Bailey (IOTA/Kinomed) |
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11:00 |
11:30 |
Tea/Coffee |
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Session 2 |
(Chair) David Livermore |
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11:30 |
11:55 |
Identifying Medicinal Chemistry Relevant Scaffolds for Scaffold Hopping . |
Sarah Langdon (ICR) |
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11:55 |
12:30 |
Impact of Machine Learning in Predictive ADME and Kinase Selectivity .[Slides] |
Steve Wilkens (Takeda California) |
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12:30 |
12:50 |
Poster Introductions (2-3mins each) | |
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12:50 |
14:00 |
Lunch and posters | |
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Session 3 |
(Chair) Andrew Leach |
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14:00 |
14:35 |
Predictions: Pairwise versus Models.[Slides] |
Mark Gardner (Salvensis) |
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14:35 |
15:00 |
Virtual cocrystal screening. |
Tudor Grecu (Sheffield Univ) |
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15:00 |
15:30 |
Tea/Coffee |
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Session 4 |
(Chair) Andrew Leach |
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15:30 |
15:55 |
How do metabolites differ from their parent molecules and how are they excreted? [Slides] |
Johannes Kirchmair (Cambridge Univ) |
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15:55 |
16:30 |
Chirality and Racemisation: computational studies [Slides] |
Andrew Leach (John Moores Univ) |
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16:30 |
16:35 |
Closing Remarks |
Andrew Leach |
Posters from the meeting can be viewed by clicking the titles below
- Overcoming Imbalanced Datasets in Oral Absorption Models
- Rapid Technique For New Scaffold Generation
- Clustering Using Flexible 3D Alignment-Based Similarity
- Visually Informed Lead Optimization
- Evaluating the quality and performance of automatic atom mapping algorithms
- Smallworld : Efficient maximum common substructure searching of large databases
- QSAR models for inhibitors of P-glycoprotein