EFMC-ASMC'19

Schrödinger Workshop

Monday, September 2 | 13:00-13:45
Using LiveDesign for Collaborative and Data Driven Drug Design

Presenter: Tatjana Braun

Workshop Description:
LiveDesign is a novel platform delivering cheminformatics, experimental data access, and expert computational models side by side in a highly collaborative and intuitive web-based platform.

By having access to experimental data alongside physics-based and machine-learning models, a broad range of scientists can drive new ideas by asking the key questions and by easily exploring chemical space.

In this workshop, we will introduce LiveDesign in the context of real-world medicinal chemistry workflows. This will range from GPU-enabled similarity searches, over rapid querying of the existing SAR, through graphical exploration of experimental and predictive data to aid profiling and prioritization of new ideas. Additionaly, we will demonstrate the use of LiveDesign to capture compound progression tracking, from initial idea through synthesis and assay data analysis.

Embedded 3D docking is a key component of the LiveDesign platform and  attendees will be able to “Design a Drug” on the Human A2A Receptor system using interactive docking tools and 2D/3D modifications in real time.

Participation in the workshop is free of charge, but for organisational reasons please register for the workshop via your online registration!


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