Combined In-Silico & Experimental Approach for Solid Form Crystallization Development

Tuesday, October 18, 2022

11:15 AM – 12:00 PM ET

Location:Spotlight Stage 3, Exhibit Hall A&B

Presented By J-Star Research

Chalk Talk Presenter(s)

Yuriy Abramov, PhD

Executive Director of Computational Chemistry and Data Science
J-Star Research Inc.
Cransbury, New Jersey
Harsh Shah, PhD

Senior Scientist
J-Star Research Inc.
Cranburry, New Jersey

Description: This presentation will focus on combined in-silico & experimental approaches for solid form screening & selection, including validated methodology and workflow. To allow for a rational approach to API crystallization development, in-silico screening approaches are discussed. Such approaches include virtual solvent screening for drug substance crystallization, solid state de-solvation, deagglomeration/agglomeration, shape optimization and impurities rejection. Application of rational co-former or counterion screening will be discussed as well to guide solid form selection/switching for improved physical properties of drug substance. Examples of combined in-silico & experimental selections of solvent and co-former or counterion for crystallization development will be presented.

Learning Objectives:

Evaluate the current state-of-the-art computational approach to support pharmaceutical crystallization development. Learn how to simplify crystallization development by rational selection of optimal solvent system for solid form crystallization and purification.
Learn workflow of a combined in silico and experimental solid form screening and optimization. In addition, gain insight on the solid form selection criteria for further pharmaceutical development.
Understand the different experimental aspects of coformer/counterion selection for salt/cocrystal screening.