Building Solid Foundations for a Structure Based Design Campaign – Workshop handout Erice 2008
From DISI
Simon Bowden, Peter Carlqvist, John Liebeschuetz
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Part 1 Validation of Structural Models and Comparative Binding-Site Analysis
A. Analysing a protein structure for errors and interesting features
B. Comparing a structure with structures related by homology or by functionality
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Part 2 Analysing Protein-Ligand Interactions
A. Substructure searching in Relibase
B. Comparing the interactions of different ligands with the same target
C. Validating an unusual interaction using substructure searching in Relibase
