Join for an insightful live demonstration based on a study of Tankyrase-1 to learn how Cresset’s Spark™ and Flare™ desktop applications work synergistically to accelerate and refine drug discovery projects—giving you the hands-on experience to fine-tune your work and design the molecules that matter. While also enjoying the chance to network with fellow scientists and industry professionals.

What You’ll Learn:

• How to efficiently search for and score bioisosteric replacements and how to speed up the process and triage results.
• The use of Electrostatic Complementarity™ to design a novel compound with improved properties

Throughout the afternoon there will be opportunities to discuss any particular challenges you may have within your drug discovery projects with our senior scientists. After the workshop there will be the opportunity to continue the conversation and network with industry professionals.

If you wish to join in the hands-on workshop, please bring along a laptop.

Abstract

Workshop: A Hit to Lead workflow: Using Spark and Flare to Guide Compound Design

Drug discovery projects often require out-of-the-box thinking as well as optimization of numerous parameters. Cresset’s Spark^TM and Flare^TM desktop applications work synergistically to enable users to fine-tune their projects and make the molecules that matter. In this demonstration, we will highlight Spark’s ability to search for and score bioisosteric replacements as well as Flare’s ability to aid in triaging Spark results. The example we will employ comes from a study of Tankyrase-1, a biological target implicated in certain cancers. . Using Spark, we will replace a bicyclic moiety of an active compound. We will then explore several ligand-based and structure-based features in Flare, such as Electrostatic Complementarity^TM, to design a novel compound with improved properties.

If you wish to follow along in this hands-on workshop, please bring a laptop (a download link to Spark in Flare will be provided before the event if needed).

Who should attend: Medicinal, synthetic and computational chemists.

Contact

If you have any questions, please do not hesitate to reach out to events@cresset-group.com.

We look forward to seeing you there!