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.

Friday, December 8, 2023

Chris Williams - Probing the Psychedelic Structure-Activity Space

 We are hosting a November BAGIM in-person event with CCG. We welcome Chris Williams with the presentation Probing the Psychedelic Structure-Activity Space.

Date: November 16, 2023 @ 6:00 PM

Location: Le Meridien Boston Cambridge, 20 Sidney Street, Cambridge, MA, 02139 (MAP) - We will be in meeting room: Hunsaker Ballroom

6:00 PM - 6:45 PM - Presentation & Q&A
6:45 PM - onward - Reception

Please arrive early to get checked in. CCG is hosting free workshops on the same day (Nov 16) on Peptide Modeling, Antibody Modeling and Protein Engineering. Please visit their website (HERE) for more information.

Host: BAGIM & Chemical Computing Group

Speaker: Chris Williams, Director of Scientific Support, Chemical Computing Group

Abstract:

Psychedelic compounds are powerful substances that alter cognitive and sensory functions. Psilocybin (magic mushrooms), mescaline (peyote cactus) and Lysergic acid diethylamide (LSD) are tryptamine- and phenethylamine-based classical psychedelic compounds which primarily act as agonists and partial agonists against the serotonin 5-HT2A/2B receptors. The overall hallucinogenic properties of psychedelic compounds are highly sensitive to structural features and subject to cross-reactivity with monoaminergic receptors. To probe the SAR space of serotonergic hallucinogens, we have applied matched molecular pairs analysis in conjunction with conformational analysis to determine key pharmacophoric elements that contribute to agonist/partial agonist behavior.

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