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

Networking event and Poster Session co-hosted with Computational Medicinal Chemistry School Organizing Committee

Details

We are having October BAGIM in-person event with Computational Medicinal Chemistry School Organizing Committee.

Date: October 29, 2024 @ 4:00 PM
Location: Novartis Institutes for Biomedical Research – 250 Massachusetts Ave. Cambridge, MA 02139

4:00 PM - 6:00 PM - Reception / Social Gathering with Food & Drink

Please arrive early and promptly to get signed in and to join us for the networking event and poster session

Host: BAGIM & Computational Medicinal Chemistry School Organizing Committee

You can find out more about this event here - Computational Medicinal Chemistry School (compmedchem.org)

What:

This 3-day school is intended to narrow the gap between the methods development focused training in academia and the skillset required to be a full participant in drug discovery projects. To accomplish this, we have gathered seasoned computational drug hunters to explain not only the biology or chemistry that underlies a fundamental process/hurdle in pre-clinical drug discovery, but also how to think about addressing it from a computational perspective.

Who:

1. Undergraduates, graduates students or postdocs with experience in computational chemistry,computational biophysics, cheminformatics or machine learning for chemistry.
2. Early career computational chemists/biophysicists or machine learning scientists in industry with backgrounds in methods development looking for a formal introduction to computational drug discovery
3. Computationally-savvy medicinal chemists looking to broaden their exposure to computational methods through case studies