Recent advances in combinatorial, computational, and synthetic chemistry have led to rapidly expanding accessible chemical space - including small molecular compounds suitable for drug discovery. Efficient exploration of such large-size chemical libraries can impact and expedite the process of drug discovery. For this purpose, computational chemists and healthcare researchers can leverage NVIDIA Fingerprinting and Similarity Search - enabled by the highly optimized RAPIDS data science framework. In this course, you’ll get a short introduction to the accelerated chemical fingerprinting and similarity search, followed by a deep dive into the application of a containerized version of NVFP and NVSS, where the GPU acceleration is achieved using C++ OpenACC/OpenMP built on top of RD-Kit. We will provide a hands-on walkthrough of generating fingerprints and performing similarity search tasks on millions of drug-like small molecules. Prerequisite(s): Basic familiarity with Python and Docker
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