When?

Tuesday November 12th, 2024
1pm – 6:30pm, followed by a cocktail hour

Where?

MassBio, 700 Technology Square, 5th Floor, Cambridge, MA 02139

Overview

We invite you to join us for an afternoon in Cambridge MA, where we’ll be hosting an exclusive hands-on workshop featuring the latest release of Cresset’s ligand and structure-based drug design platform, Flare™. During this interactive session, you’ll explore key topics such as:

• Rapid approaches to new scaffold generation
• Qualitative analysis of structure-activity relationships (SAR) with Activity Miner™ and Activity Atlas™

Following the workshop, we will delve into how digital transformation is reshaping the industry and explore the ways in which Cresset is helping to catalyze that change.

Afterwards, please join us for a relaxed happy hour reception to continue the conversation and networking with industry professionals. Throughout the afternoon there will be opportunities to discuss any particular challenges you may have within your drug discovery projects with our senior scientists.

If you wish to join in the hands-on workshop, please bring along a laptop. A download link for Flare will be provided ahead of the event.

Registration

Please complete the following registration form to let us know if you can join us. You will receive a confirmation email once you have registered, as well as joining instructions closer to the workshops.

Please note attendance is in-person only.

Agenda

Please note that timings may be subject to change.

Abstracts

Workshop: Rapid approach to new scaffold generation with Spark™ in Flare™

Scaffold hopping remains a central task in medicinal chemistry for generating and protecting intellectual property. This hands-on workshop will guide you in how to rapidly generate novel ideas for molecule cores using the Spark bioiosostere replacement functionality recently incorporated into Cresset’s CADD platform Flare. The standard functionality of Spark in Flare will be presented, together with some more advanced search options that are available. The demonstrated features will include: the available fragment databases, the option of excluding volumes to minimize clashing with the target, and that of adding field point and pharmacophore constraints to prioritize desired substructures into the generated results. We will also highlight tools to help prioritize the generated designs for further analysis.

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.

Workshop: Qualitative analysis of structure-activity relationships with Activity Miner™ and Activity Atlas™

While it is beneficial to incorporate structural information of the target of interest, many drug discovery projects don’t always have this information available, especially in the earlier stages of a project. Scientists working on these projects find important to have visual tools to easily analyze the available ligand-based information, thus providing clues to the next round of ligand design.  This hands-on workshop will introduce you to the features of Flare’s qualitative SAR tools: Activity Miner (AM), which can be used to identify activity cliffs in the available data, and Activity Atlas (AA), which can provide a 3D summary of the activity data.  We will guide you through when to use qualitative SAR tools over quantitative SAR methods, and how to analyze a dataset with AA and AM. We will then highlight key features, including tables and matrices for analysis of ligand pairs, 3D maps to view the properties of active molecules, and our AM wheel to relate structural differences to activity.

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

Who should attend: Medicinal and computational chemists.

Leading Digital Transformation with innovative CADD and DMTA workflow solutions

The rise of computational research to enhance and replace laboratory work continues apace across the Pharma and Agrochemical industries. The increasing influence of AI/ML, Generative AI and cloud technologies have further accelerated this process.

Cresset’s ongoing technology investments are focused on offering our customers cost-efficient, scalable CADD and DMTA workflow solutions to accelerate their own digital transformation and streamline small molecule drug discovery.

These include CADD solutions such as Flare and Flare FEP combined with our cloud-based collaboration platform Torx, and wider workflow solutions from our strategic partners Elixir. Our new AI initiative will further enhance our ability to transform traditional, labor-intensive processes that will help our customers to focus on high value activities.

In this presentation, we will discuss how and where digital transformation is changing our industry and explore ways in which Cresset is helping to catalyze that change.

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!