Welcome to the first event by the Structure – based drug design working group of Integrative Pharmacology and Drug Discovery (IPDD). We aim to bring together both young and senior scientists as well as PhD students interested in structure - based drug design. We hope that the meeting will be of interest to researchers from various areas within the topic, including structural biology, pharmacology, computational and medicinal chemistry. During the lunch-to-lunch meeting there will be several keynote talks, contributed talks and a poster session.
The meeting will take place on the 5th floor at LINXS, Ideon Delta 5, Scheelevägen 19, Lund.
Programme
November 14, Monday
12:00 – 13:00 Registration and lunch
Session 1
13:00-13:20 Welcome/Introduction of IPDD/SBDD
13:20-14:00 Jens Carlsson, Uppsala University “Fragment-Based Drug Discovery by Virtual Screening of Ultra-large Chemical Space”
14:00-14:20 Vibhu Jha, University of Gothenburg, “Structural insights into the binding mode of tricyclic coumarin-derived selective MTHFD2 inhibitors, and structure-based design of new analogues”
14:20-14:40 Antonio Carlesso, University of Gothenburg, ”QM/MM free energy calculations reveal a unique drug binding mechanism to IRE1 kinase based on the protonation state of the triad Lys599-Glu612-Asp711”
14:40-15:10 Coffee break
Session 2
15:10-15:50 James Hodgkinson, University of Leicester “The targeted degradation of class I histone deacetylase enzymes in a ‘complex environment’ with PROTACs”
15:50-16:10 Mujtaba Hassan, Lund University ”Targeting an Unexploited Binding Pocket in Galectin-8 Nterminal Domain to Discover Selective High-Affinity Ligands”
16:10-16:50 Maurice Michel, Karolinska Institute, "Small molecule activators of OGG1 - synthetic switches for protein function”
16:50-18:00 Poster session
18:30-21:00 Dinner
November 15, Tuesday
Session 3
9:00-9:40 Azadeh Shahsavar, University of Copenhagen “Unlocking the molecular mechanism of glycine transport and inhibition”
9:40-10:00 Peng Huang, Lund University “Molecular basis of human aquaporin inhibition”
10:00-10:20 Michael McDonough, Atomic Resolution Consulting AB, ”Intricacies encountered in the structure guided development of HIF prolyl hydroxylase inhibitors”
10:20-10:50 Coffee break
Session 4
10:50-11:10 Annette Roos, Scilifelab DDD Platform, “Scilifelab Drug Discovery and Development Platform”
11:10-11:30 Sayyed Jalil Mahdizadeh, University of Gothenburg, “Intelligent de novo Drug Discoverer (i-TripleD)”
11:30-12:10 Karl Edman, Astra Zeneca “Structural and biophysical characterisation of protease-activated receptor 2”
12:10-12:20 Sum up and closing remarks
12:20-13:30 Lunch
Confirmed speakers
James Hodgkinson, University of Leicester
Azadeh Shahsavar, University of Copenhagen
Jens Carlsson, Uppsala University
Karl Edman, Astra Zeneca
Peng Huang, Lund University
Vibhu Jha, Gothenburg University
Antonio Carlesso, Gothenburg University
Mujtaba Hallan, Lund University
Maurice Micel, Karolinska Institute
Michael McDonough, Atomic Resolution Consulting AB
Annette Roos, Scilifelab DDD Platform
Sayyed Jalil Mahdizahed, Gothenburg University
Organisers
Raminta Venskutonyte <raminta.venskutonyte@med.lu.se> and Nina Ahlbeck <nina.ahlbeck@fsi.lu.se> for practical matters