Navigate
your chemical space
Reduce molecular libraries to intuitive 2D maps. Cluster compounds, identify representative scaffolds, and explore your chemical space.
See your chemical space clearly
From raw descriptors to clustered, exportable 2D maps — understand your molecular diversity in minutes.
Dimensionality Reduction
Interactively explore your chemical space with interpretable 2D projections. Use dimensionality reduction algorithms like PCA, UMAP, and t-SNE.
Cluster Analysis & Medoids
Group your chemical space using clustering algorithms like k-means. Identify medoid molecules - the most central structure in each cluster – as representative compounds for testing.
Export & Download
Download your projections, cluster assignments, medoids and more.
Explore
Dimensionality reduction
Interactively explore your chemical space with interpretable 2D projections. Use and tune dimensionality reduction algorithms like PCA, UMAP, and t-SNE.
Analyze
Clustering
Group your chemical space using clustering algorithms like k-means. Identify medoid molecules — the most central structure in each cluster — as representative compounds for testing.
Select
View medoid structures and explore nearest neighbors
Filter libraries to manageable sizes by selecting diverse representative molecules. Reduce thousands of candidates to manageable shortlists for testing.
Cluster Medoids
8 medoid molecules
Applications
Navigate chemical space with confidence
Library Diversity Assessment
Visualize how well your compound library covers chemical space. Identify gaps, redundancies, and under-represented regions before committing to synthesis or screening campaigns.
Hit Expansion
Starting from a cluster of active hits, explore neighboring chemical space to find structurally related analogs. Use medoids as representative scaffolds for focused follow-up.
Compound Triage
Filter libraries to manageable sizes by selecting diverse representative molecules. Reduce thousands of candidates to manageable shortlists for testing.
Ready to map your chemical space?
Upload your molecular library and visualize diversity, clusters, and gaps in minutes.