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.

Friday, December 2, 2022

Structure and ligand-based analysis: combining the best of both worlds

 Tuesday, October 26, 2021 at 12:00 PM


Structure- and ligand-based analysis - How to combine the best of two worlds for driving compound design

Save the date for this Discngine sponsored panel discussion.

Malin Lemurell, Executive Dir., Head of Medicinal Chemistry Early CVRM BioPharmaceuticals R&D at AstraZeneca

Troy D. Smith, Senior Expert I, Data Science at Novartis Institutes for BioMedical Research (NIBR)

And the moderators: Gabriella Jonasson, 3decision product owner at Discngine

Structure-based and ligand-based methods are two general approaches typically used to derive rational insight and guidelines for both SAR analysis and compound design / prioritization. Both bring different yet complementary levels of information that are valuable to most drug discovery projects.

Combining insights from the two worlds can be tricky since each side requires very different skillsets, theoretical knowledge, and software tools.

This panel discussion will cover the current challenges and future opportunities for leveraging structure-and ligand-based data in drug discovery teams on a routine basis. We aim here to define a set of good practices together and identify solutions for the current challenges.

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