The 14th European Symposium on Quantitative Structure-Activity Relationships:
Workshop 1 - Drug transporters. Can they be modelled?
Bournemouth International Conference Centre, Bournemouth, UK, 12th September 2002
Chair: Colin Edge, GlaxoSmithKline, Harlow UK
Session organiser: David Manallack, De Novo Pharmaceuticals, Cambridge, UK
Presenters: Han Van de Waterbeemd, Mine Yarim, Peter Hunt, John Dearden, Alanas Petrauskas
Aim of the Workshop
There is considerable economic pressure on the pharmaceutical industry to develop new medicines. Losses in the clinic are
very costly and modelling efforts have recently been directed towards predicting ADME, toxicity and physicochemical properties.
Among these studies have been modelling attempts around drug transporters so that compounds predicted to have poor bioavailability,
or are likely to cause drug-drug interactions can be flagged. This workshop will feature a short review on drug transporters
followed by four speakers detailing their recent work in this area. We intend this to be a very interactive session and we hope
to understand where the problems lie for modellers and QSAR researchers attempting to study drug transporters.
Format
An introduction to the field of drug transporters will be given highlighting the issues faced by workers in this field.
This will be followed by short (10 minutes) presentations from four researchers with plenty of time for questions. To wrap up,
the chairman will summarise the results of the workshop and look at how we have tackled the issues outlined in the introduction,
as well as providing some ideas for future research.
Presentations (downloadable as .ppt files)
David Manallack and Colin Edge
Drug transporters. Can they be modelled?
Han Van de Waterbeemd
Transporters: Introduction and importance to ADME studies"
Peter Hunt
P-glycoprotein modelling - Is a straight line always the best way...?
John Dearden
QSAR of Pgp efflux
Mine Yarim
A comparative molecular field analysis of organic anion transporting polypeptide 3 (Oatp3) substrates
Alanas Petrauskas
Classification SAR in the prediction of P-glycoprotein substrate specificity
