Macs in Chemistry

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Review of Flare version 2

 

Cresset provide a variety of software packages to support small molecule design, built on the foundation of their extended forcefield XED forcefield. When I first reviewed a couple of Cresset products FieldView, FieldAlign and Forge the forcefield was only applicable to small molecules. However the forcefield has been constantly developed and can now be applied to proteins.

Flare Version 2 is a recent extension to the portfolio with the introduction of Electrostatic Complementarity (EC), i.e. a comparison of electrostatics on both the small molecule ligand and the target protein DOI.

Electrostatic interactions between small molecules and their respective receptors are essential for molecular recognition and are also key contributors to the binding free energy. Assessing the electrostatic match of protein-ligand complexes therefore provides important insights into why ligands bind and what can be changed to improve binding. Ideally, ligand and protein electrostatic potentials at the protein-ligand interaction interface should maximize their complementarity while minimizing desolvation penalties.

In addition Flare version 2 includes a new Python API, that allows users to automate tasks by scripting, but also integration with other Python packages such as RDKit cheminformatics toolkit, and Python modules for graphing, statistics (NumPy, SciPy, MatPlotLib), and Jupyter notebook integration.

waterswapview

Flare gives access to a very powerful set of tools designed to aid ligand binding, docking, electrostatic modelling and WaterSwap, all within a well thought-out interface. The storyboard feature also allows the user to store snapshots of progress and coupled with the log acts like a notebook.

You can read the full review here.

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