Wednesday 6th

Proteins and Protein-ligand Interactions II

Chair: Matthias Rarey

9:00-9:30 22. The Novelty Score: Prioritising Compounds that Potentially Form Novel Protein-ligand Interactions and Novel Scaffolds Using an Interaction Centric Approach
Hannah Patel, University of Oxford (Abstract)
9:30-10:00 23. Identification of Privileged Scaffolds and Recurring Folding Patterns in Proteins
Oliver Koch, Technical University of Dortmund (Abstract)
10:00-10:30 24. A Diverse Test Set for the Validation of Scoring Functions Based on Matched Molecular Pairs
Lena Kalinowsky, Goethe University Frankfurt (Abstract)


Tea/Coffee (Exhibition and Poster areas)


Chair: Val Gillet

11:00-11:30 25. Estimating the Uncertainty of Ensemble Regression Model Predictions
Robert D. Clark, Simulations Plus Inc. (Abstract)
11:30-12:00 26. A Bayesian Algorithm for Finding Novel Small Organic Molecules
Ryo Yoshida, The Institute of Statistical Mathematics, Research Organization of Information and Systems (Abstract)
12:00-12:30 27. Target Fishing, QSAR, PCM, or Deep Learning? Which Method to Use for Public Data Modeling and When to Use It
Gerard J. P. van Westen, Leiden Academic Centre for Drug Research (Abstract)
12:30-13:00 28. MOEsaic: Making SAR Analysis Easier Through the Use of Matched Molecular Pairs
Jameed Hussain, Chemical Computing Group (Abstract)


Sit-down Lunch (Dining Room)


<Tuesday 5th