Visualize key molecule design data to make informed decisions
- Sketch designs using input from critical physico-chemical and 3D pose information
- Generate 3D poses by docking, covalent docking and alignment to template ligands
- Fully configure your design environment using customizable plug-ins
- Connect to and transfer information from Flare™ or third-party tools using simple API
Make informed design decisions
Connect medicinal and computational chemists through a single platform, to enhance cross-team cooperation and accelerate the design of new small molecules
- Share designs and associated information through a single application
- Collaborate with coworkers in live shared sessions
- Communicate with colleagues using likes, tags and comments as new molecules are created
- View designs in the context of the whole project, alongside physico-chemical predictions and 3D poses
- Gain valuable insight from synthetic chemists ahead of review meetings
A collaborative approach to design
Analyze all molecule data in a single place
Merge existing assay data from your internal databases with new ideas in Flare Connect to inform your design decisions and analyze the outcomes of hypotheses. Maximise the impact of your project data by creating informative, personalised views using customizable plugins.
- Create custom data sets combining measured data from multiple proprietary sources, systems and flat files
- Merge the latest assay results with design information in a single click
- Visualise theoretical and measured data as 2D and 3D scatter plots, box plots, histograms and pie charts
- Present and interact with assay results alongside calculated physicochemical properties and 3D poses
- Use results to drive discussion and design decisions
Maximise the impact of your project data
Flare integration
Flare Connect allows Flare users to fetch compounds, proteins and reference ligands to perform a variety of experiments, including automated hit expansion and accurate binding affinity predictions with Free Energy Perturbation. Generated molecules and related data can then be sent instantly back to Flare Connect, enabling the project team to make more informed decisions.
- Easy connection through the Flare Connect tab in Flare
- Fetch design ideas into Flare using the API extension
- Carry out automated hit expansion to generate close analogue ideas
- Triage candidates using Flare FEP binding affinity predictions
- Send results back to Flare Connect in real-time to view immediately by your team