Activity Atlas from Cresset condenses your structure-activity data into highly visual 3D maps that inform the design and optimization of new compounds. The novel algorithms avoid the pitfalls of traditional 3D-QSAR to produce highly visual maps that enhance new compound design.
With Activity Atlas you will:
- Know where to focus future optimization efforts
- Increase the productivity of your team
- Focus new molecule design towards novelty and activity
- Gain seamless communication of complex SAR data between research groups.
Read more about Activity Atlas or see it applied in case studies on selectivity of A2a antagonists or converting patent data into 3D maps.
Navigate complex SAR with Activity Atlas models
Activity Atlas generates three distinct maps of the electrostatic, shape and hydrophobic properties around your molecules:
- ‘Activity Cliff Summary’: what do the activity cliffs tell us about the SAR?
- ‘Average of actives’: what do active molecules have in common?
- ‘Regions explored’: where have I been? For a new molecule, would making it increase our understanding?
See Activity Atlas in action in this webclip.
Highlight your critical SAR regions
Create a single picture of how changes in the shape and electrostatic properties of your molecules affect their activity. Activity Atlas uses activity cliff analysis to summarize the important changes in your dataset to highlight critical regions in your SAR.
Download a free evaluation of Activity Atlas in Forge or contact us to learn more.