3D shape and chemical feature similarity as descriptors of small molecules and Ligand-based Virtual Screening (LBVS)
In this workshop, we introduce 3D shape and chemical feature similarity as descriptors of small molecules and perform Ligand-based Virtual Screening (LBVS). We will use sets of active and inactive molecules to judge the performance of different queries using appropriate statistical measures. The participants will get the chance to modify the query molecules to optimize the results of the screen. In a second part, we will use the same descriptors to perform fragment replacements on small molecules. Bioisosteric replacements and Scaffold Hopping are important techniques to find new chemical entities with improved properties (e.g. activity, selectivity, solubility,...) or to protect IP space.
Wed, 20th September 2017, 15:00 (max 24 participants)
Thu, 21st September 2017, 15:00 (max 24 participants)