CSgator : an integrated web platform for compound set analysis
CSgator allows a comprehensive survey of targets, bioactivities, disease indications, and structural properties, which are crucial to interpret HTS hits, avoid potential side effects or toxicity, and active exploitation of polypharmacology (e.g. dual inhibitors) during early drug discovery process.
- Query Compound Set
- Search by name, SMILES, CAS Registry No., InChI, InChIKey and major compound database IDs (PubChem, ChEMBL, DrugBank etc)
- Draw custom 2D chemical structure
- Select pre-defined compound sets classified by gene ontology, protein family, disease class, or approval status, which can be operated into a new compound set
- Comprehensive Compound Annotations
- by i) target, ii) bioactivity, iii) disease, and iv) chemical structure
- Summary of annotations for the collective information and knowledge for a given query compound set, which are the basis of the upcoming analysis and could help you figure out the direction.
- Compound Set Enrichment Analysis (CSEA)
- Enrichment analysis for the input compound set by each annotation category
- Hit Enriched Assays (HEAs) : Bioassays whose hit compounds overlap significantly with the input compound set.
- CSEA (or HEAs) may be useful to reveal non-obvious relations between phenotypic hits and their underlying targets.
- Compound Cluster Analysis (CCA)
- The input compounds are grouped into Compound Clusters (CC) based on structural similarity (by chemical fingerprints).
- The compound clusters (CC) can be inspected for targets, diseases patterns.