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Improved efficiencies for small molecule discovery

publication date: Jun 26, 2023
 | 
author/source: Cresset
improved-efficiencies-small-molecule-discovery
Molecular Dynamics simulation displayed in Flare V7. The GCNCMC option enables an enhanced sampling of hydration patterns in the protein active site.

 

Cresset, innovative provider of solutions for CADD, DMTA efficiency and contract research, releases Flare™ V7, a comprehensive drug design platform that integrates the power of ligand and structure-based methods.

New features and methods in Flare V7 include significantly enhanced Dynamics and Flare FEP calculations, a new ensemble docking method, enhanced quantitative SAR (QSAR) and Quantum Mechanics (QM) methods, and more tools to troubleshoot Flare FEP experiments, analyze dynamics trajectories, and prepare ligand structures for further studies.

“The new and enhanced methods in Flare V7 are based on our latest science and in response to feedback from our customers of the software, ensuring that we deliver what the users require to accelerate their drug discovery projects,” said Giovanna Tedesco, Head of Products, Cresset. “Developments in our underlying scientific methods deliver efficiencies and enable researchers to work collaboratively in an easy-to-use environment.”

 

The Flare V7 release includes:

  • Introduction of GCNCMC (Grand Canonical Nonequilibrium Candidate Monte Carlo) in Dynamics and Flare FEP calculations to improve the sampling of hydration patterns into the protein active site.
  • Merging Covalent Docking and Ensemble Docking to create the new Ensemble Covalent Docking workflow, enabling users to consider active site flexibility when generating binding poses for covalent inhibitors, by including multiple protein active site conformations within the same docking experiment.
  • Expanded choice of methods for performing QM calculations on larger ligands, through the inclusion of the computationally efficient GFN2-xTB semi-empirical method
  • Wider range of methods for building predictive QSAR models, now including Consensus regression and classification, enabling Flare to predict the activity of new compounds based on the consensus of predictions from key regression and classification models

 

About Cresset

Chemists in the world’s leading research organizations use Cresset solutions to discover, design, optimize, synthesize and track the best small molecules. Our patented CADD Software, collaborative Torx® DMTA design-make-test-analyze platform, and expert Discovery CRO scientists, enable chemists to enhance efficiency and win the race to scientific success in industry sectors including: pharmaceuticals, agrochemicals, fine chemicals and flavors and fragrances.

 

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