Protonation states - PowerPoint PPT Presentation

OSPREY Tutorial

OSPREY Tutorial. Ivelin Georgiev Donald Lab Duke University. Installation. Setup. Running OSPREY. Installation. Java. mpiJava. MPICH2. 32-bit. 64-bit. √. may require special instructions. Setup. Compute Nodes. Input Structure. Rotamer Library. Energy Function. Compute Nodes.

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Virtual Screening

Virtual Screening. Identify and prepare a protein structure Systematically dock a database of structures Score the best orientations Put best hits through the real screen. Lead Optimization. Dock leads into active site (or use x-ray coords) Introduce synthetically feasible modifications

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1.08k views • 26 slides

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