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Fragment Based Approaches Training

Ludi

De novo design identifies potential novel ligands by screening a library of small molecules to find those that are complementary to a target receptor. In this workshop, participants will learn about using the De Novo Design protocols present in Discovery Studio. Ludi, a de novo design program, will be discussed and be applied to fit fragments into the active site of a receptor. The program AutoLudi will be applied to identify and fuse small fragments into a starting scaffold to construct a growing ligand.

Duration: 0.75 day

Fragment Based Design with Pharmacophores

It is possible to utilizes pharmacophores for a combinatorial fragment-based approach applicable to the design of novel compounds, and for lead optimization. Starting with a pharmacophore small molecular fragments can be rapidly assembled into new molecules. Advantages of starting from fragments include an increased diversity in chemical space, but also the flexibility to incorporate drug-like properties at early stages of the design.

This course covers the steps necessary to create these type of pharmacophores in Discovery Studio and shows how it is possible to enumarate a combinatorial library from two or three sets of fragments with their pharmacophore features properly aligned.

Duration: 0.75 day

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