Spark™ performance validated with a new data set for evaluating bioisostere methods
The recent paper by Dave Evans and Matthew Baumgartner Side chain virtual screening of matched molecular pairs: a PDB-wide and ...
A lively academic environment is an amazing source of new scientific ideas, algorithms and computational methods. As such, we offer a range of ligand-based and structure-based computational chemistry solutions for academics with flexible licensing options to suit your needs.
If you’re a Masters or PhD student carrying out research that requires ligand-based design tools you can apply for a student license which gives you access to:
Figure 1: The Activity Miner™ module in Forge. Pictured are two structurally similar molecules with large differences in activity. The field surface differences (positive electrostatics colored red, blue electrostatics colored blue) indicate the reason why the activity is so different between the focus molecule (left) and the comparison molecule (right).
If you’re in need of a cutting edge tool for preparing and visualizing structures, understanding protein-ligand interactions, carrying out protein-ligand docking and much more, apply for an academic license for Flare™.
Figure 2: Results of a ligand docking in Flare for Academics. The pose of the native co-crystallized ligand is displayed on the left (gold molecule) while the docked pose of a newly designed ligand is shown on the right (purple molecule).
You don’t have to be a research scientist working towards a Masters or PhD to benefit from this licensing level of Flare; individuals working within an academic organization can apply – see if you’re eligible.
The extensive Python API in Flare provides method developers with commercial grade protein preparation and docking from within their scripts and protocols and enables them to focus on cutting edge science rather than ‘boiler plate’ code. Furthermore, Flare has RDKit installed by default giving researchers access to its extensive methods alongside the 3D capabilities of Flare. Our command line and GUI Python extensions give examples that can be used to create comprehensive scripts and custom GUI elements.
Whatever licensing level of Flare for Academics you have access to, you can enhance the functionality further by downloading and installing the Flare Python extensions.
The Cresset teaching license is specifically for lecturers running a defined degree course, where the output is intended for wholly academic purposes. What better way to teach the computational, medicinal and synthetic chemists of the future than to use the same software employed on a daily basis by the world’s leading research organizations!
If a single user license isn’t enough and you want your entire research group or department to benefit from access to our innovative science and methods, you can apply for a research or department license.