About BAGIM

BAGIM is an active community of Boston area scientists bringing together people from diverse fields of modeling and informatics to impact life and health sciences. BAGIM strives to create a forum for great scientific discussions covering a wide range of topics including data management, visualization, computational chemistry, drug discovery, protein structure, molecular modeling, structure-based drug design, data mining, software tools, and the sharing of goals and experiences. Our community is made up of participants from academia, government, and industry whose goal is to engage in the discussion of science involving a synthesis of theory and technology. Discussions sponsored by BAGIM are targeted to the needs and interests of informatics scientists, computational chemists, medicinal chemists, and statisticians. BAGIM also provides opportunities for networking within these disciplines as well as an arena for the dissemination of information of specific interest to the membership.

Tuesday, January 12, 2021

Steven Kearnes: Pursuing a Prospective Perspective

 Join us on Tuesday, January 26, 2021 - 12:00 PM to 1:30 PM EST

We spend a lot of time building models and comparing them to other models. The field generally agrees that forward-looking predictions are the best validation, but even prospective validation can be misleading if it does not consider the actual deployment context: How does the model affect compound selection? What controls are in place to ensure that downstream uses of model predictions are consistent? As a concrete example, I'll review our recent work with DNA-encoded libraries. I'll conclude with a summary of the Open Reaction Database, a large-scale data gathering effort with some interesting possibilities for prospective applications.

Presentation https://youtu.be/6IDKEIln1JM

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