RDKit North American UGM/Cheminformatics Meeting

 We are pleased to announce we are finally having a North American RDKit UGM Meeting in 2025. The event will be held at the Bristol Myers Squibb facility in Cambridge Massachusetts April 10-11.

Just like the standard UGM the event is free of charge.

We will be opening reservations early 2025 and will be announcing the speaker list as it becomes available.

Request For Speakers

In order to keep the event free, we need your help! If you are interested in giving a talk or a lightning session, please contact one of the program chairs.  Most sponsors require a speaker list prior to donating and we need to start that process as early as possible.

We look forward to seeing you there.

Brian Kelley
Program Chair
Boston Area Group for Informatics and Modelling

Neann Mathai
Program Vice Chair
Senior Cheminformatician Parabilis Medicines

Francis Prael
Program Vice Chair
Scientist, Cheminformatics/AI/ML, Bristol Myers Squibb

Anthony Arvanites
Program Treasurer
Boston Area Group for Informatics and Modelling

Shubham Sharma - Integrating experiments, energetics & structural informatics for de-risking of medicines

 Please join us for a joint BAGIM & SAGIM online event sponsored by CCDC.

Date: January 15, 2025
Time: 10 am PT/1 pm ET/6 pm BT
Speaker: Shubham Sharma

Title: Integrating experiments, energetics & structural informatics for de-risking of medicines

Abstract: A critical milestone in the development of a commercial drug product is the selection of the optimum solid form for the active pharmaceutical ingredient (API). Recently, the experimental methods to explore the solid form landscape have been supplemented by computational methods based on relative energies & structural informatics. In particular, the informatics-based assessment, dubbed as a “Health Check”, is a digital risk assessment that leverages a database of crystal structures to assign risk to the targeted solid form by comparing structural aspects of the target structure to databased-derived knowledge. Herein, I describe the use of few approaches to analyze four competing polymorphs of a myeloperoxidase (MPO) inhibitor with conformational flexibility and multiple plausible hydrogen bond networks.

Bio: Dr Shubham Sharma is a computational materials scientist at Pfizer and currently leads the solid form design center (SFDC) interface between Pfizer-CCDC for de-risking medicines using structural informatics-based techniques. Shubham joined Pfizer in 2022 and currently serves as a subject matter expert for various modeling deliverables at the Materials Sciences division. Shubham earned his PhD from Brown University, RI in 2021 followed by a postdoctoral fellowship at the Lawrence Livermore National Laboratory, CA where he contributed to the field of computational catalysis, renewable energies, and material degradation.

Steve Muchmore - Macromolecule Conformational Heterogeneity in CryoEM

Join us for some great networking, hors d'oeuvres, drinks, and a scientific presentation on Macromolecule Conformational Heterogeneity in CryoEM, to be presented by Steven W. Muchmore, Group Director Structural Biology, at OpenEye, Cadence Molecular Sciences.

Date: December 12, 2024
Location: Boston Marriott Cambridge
Host: BAGIM & OpenEye, Cadence Molecular Sciences

Speaker: Steve Muchmore
Presentation Topic: Macromolecule Conformational Heterogeneity in CryoEM

Event Agenda
5:15 pm - Doors open
6:00 pm - Presentation followed by a Q&A
6:45 pm - Networking

Event is in Salons 1-2 Foyer room at the Marriot.
Discount Parking Stickers for Kendal Center Green Garage (available after 5 PM Mon-Fri or up to 10 hrs. Sat/Sun, Pay On Own, $10 per car after 5 PM). Marriot Valet is $62.

About the presenter
Steve Muchmore heads up the Structural Biology group at OpenEye, Cadence Molecular Sciences. Steve has extensive experience in the use of 3D structural information in pharmaceutical development environments, having spent 25 years in various roles in drug discovery. Initially trained as an x-ray crystallographer, he has been caught up in supporting the emerging field of cryoEM with a particular focus on automating the fitting of models to the cryoEM reconstruction maps.

About the presentation
Structural Biology has undergone a startling revolution in the past ten years or so with the development of cryogenic Electron Microscopy (cryoEM) hardware and software systems that can generate near-atomic resolution structures of biologically relevant macromolecular systems. Sample handling for cryoEM doesn’t require crystallization to enable data collection. This difference can lead to the capture of conformational heterogeneity which potentially can be used in drug discovery efforts. This presentation will discuss methods developed to visualize the structural heterogeneity, both in the generation of the experimental maps and in fitting models to those electron density representations