Please register to reserve your spot! (free) https://www.eventbrite.com/e/schrodinger-workshop-at-uc-san-francisco-regist... Morning Session: Life-Sciences Molecular Dynamics Time: 9:30am - 12:00pm Description: This workshop is designed to enable users to run protein molecular dynamics simulations effectively using best practices. We cover basic workflows which include how to build systems appropriate for MD, running MD, basic and advanced trajectory analysis tools, and the architecture and configuration of Desmond input and output files. Finally, we will consider the use of binding-pose metadynamics as an approach for improved pose prediction within the context of a protein-ligand complex. Familiarity with Maestro is recommended. More details on MD can be found at: https://www.schrodinger.com/desmond Afternoon Session: Compound Library Preparation and Ligand-based Virtual Screening Time: 1:00pm - 3:30pm Description: This half-day workshop will cover two interrelated toolsets in computer-aided drug design that rely on the use of chemical descriptors to shape and screen compound libraries. The first part of the workshop will cover compound library design and preparation for virtual screening. During the session, we will discuss the selection and enumeration of virtual compound libraries followed by the shaping and preparation of those libraries for virtual screening. Hands-on tutorials with Schrödinger’s enumeration and filtering tools will be provided. The second part of the workshop will be an introduction to pharmacophore-based virtual screening with Schrödinger’s Phase. More details on Phase can be found at: https://www.schrodinger.com/phase John Irwin UCSF Pharmaceutical Chemistry http://irwinlab.compbio.ucsf.edu