Cresset User Group Meeting 2020

Overview

Due to the unpredictability of the COVID-19 situation, we have taken the difficult decision to postpone the Andy Vinter Memorial Meeting to 2021. However, the Cresset User Group Meeting will go ahead, but with a change to the format, and will now be hosted as an online meeting.

Cresset scientists will present our latest science and showcase upcoming solutions to help your chemists design the best molecules as efficiently as possible.

Whether you are new to Cresset, have been with us from the beginning, or are just intrigued to find out more, we hope you can join us.

Who should attend by role?

Computational chemist • Medicinal chemist • Synthetic chemist • Flavor chemist • Fragrance chemist • Head of discovery • Head of modeling and simulation • Head of R&D • Research Scientist • CSO

Who should attend by industry?

Pharmaceutical • Agrochemical • Biotech • Flavor • Fragrance • Chemical

Cresset User Group Meeting Agenda

June 18^th

Accelerating your DMTA Workflow Using Torx™ a New Platform for Small Molecule Discovery Chemistry

Tim Cheeseright, CEO, Torx Software

Coordinating new molecule chemistry through the DMTA cycle has never been more important or more challenging. Torx is designed to help. Individual modules provide specialized interfaces for molecule design, synthesis management, biological test requests, and data analysis, that help take control of the small molecule life cycle. 

In this presentation we will guide you through the Torx modules, showing the unique features that enable you to accelerate your drug discovery programs through improved information dissemination, team work, and knowledge capture.

What's in the Lab?

Mark Mackey, CSO

We present a peek at the ongoing research in the Cresset labs, including improvements to FEP, custom parameter generation, AI generation of atomic charges and more.

Free Energy Perturbations (FEP) in Flare™

Stuart Firth-Clark, Senior Application Scientist

We present an overview of FEP in Flare, including the automated generation of different types of perturbation networks (two-ways, single-way and star-graph), how to achieve the best predictions by making use of available experimental activity data, and will illustrate the graphical tools for the analysis of FEP results.

Finally I will show you how to seamlessly connect Flare to remote cloud computing resources.

What's New in Flare™ and Spark™

Giovanna Tedesco, Head of Product Management

I will introduce the new science, features and improvements in the recent releases of Flare and Spark. For Flare, these include Free Energy Calculation, molecular dynamics, new and improved force fields, enhancements to docking workflows, ligand-based alignment, interaction with Blaze, and many other new features and improvements. For Spark, the ability to score results via docking, new databases, new features and improvements to the GUI.

Future Developments for Forge™, Blaze™ and PickR™

Giovanna Tedesco, Head of Product Management

Join me in this overview of the Cresset vision for the future developments of Forge, Blaze and PickR. The seamless integration of Forge and PickR into Flare will create a comprehensive application where structure- and ligand-based methods can be applied in synergy to tackle drug discovery problems.

Plans for Blaze involve its transformation into a platform for virtual screening, complementing the original Blaze algorithm with high-throughput docking, shape-based methods, and 2D fingerprints searches in a modern and completely redesigned GUI.

Open Force Field Consortium

Mark Mackey, CSO

In running simulations of protein-ligand systems it is critical that a good model of the ligand is used. Ligand force fields must deal with a much higher diversity of ring systems and functional groups than protein force fields, which often leads to an explosion in the number of atom types (and concomitant parameters) that are required.  The new SMIRNOFF approach circumvents this problem by applying force field parameters directly using pattern matching with SMARTS patterns. As a result, the force field definition can say “this torsion parameter applies to this chemical environment” with a high degree of specificity, rather than having to rely on a fixed set of atom typing rules. A new force field based on this concept is being developed by a group of academics and pharmaceutical companies, the Open Force Field Consortium. As members of the consortium, Cresset is pleased to present the release of the first version of the Open Force Field (codenamed ‘Parsley’) in Flare, and to present initial results showing its use in free energy perturbation calculations.

Location: Webinar

This meeting will be held by webinar. Registrants will receive dial-in details closer to the date of the meeting.

Register

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