Tuesday, June 08, 2021 @ 01:00 pm EDT — Tuesday, June 08, 2021 @ 02:00 pm EDT | ||||
Do you want to know how to use Machine Learning (ML) for accelerating drug discovery? Join us on June 8, 1:00 pm – 2:00 pm ET, for the first in a series of workshops on how to use the Atom Modeling PipeLine (AMPL), an open-source conda-based software that automates key drug discovery steps. AMPL is designed to take molecular binding data (ex., IC50, ki, etc.) and carry out key ML steps with minimal user intervention. The first workshop will introduce AMPL and highlight AMPL’s capabilities for creating ML-ready datasets. Follow-on workshops will be offered during the summer and will cover modeling methods and inference. Date: Tuesday, June 8, 2021 Time: 1:00 p.m – 2:00 p.m. ET Recording: here Presentation: here Location: Webex Registration: Not required Presenter: Sarangan Ravichandran, PhD, PMP Senior Data Scientist, ATOM Consortium/Frederick National Laboratory for Cancer Research (FNLCR) and Adjunct Professor in Bioinformatics, Hood College Supporting materials: Tutorial and AMPL: A Data-Driven Modeling Pipeline for Drug Discovery The workshop on June 8 will include two parts, a short presentation followed by a hands-on tutorial. Part 1: A 20-minute presentation that will cover the following topics:
Part 2: A 35-minute AMPL code demonstration followed by a 5-minute Q&A. We will share a Python Jupyter notebook that will cover the following ML steps: data ingestion/curation, featurization, and visualization to create ML-ready datasets. Here are the key sections of the notebook:
To learn more about the software, visit the AMPL GitHub repository at this link Questions? Contact the xchange@mail.nih.gov">NCI Data Science Learning Exchange |
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