CSgator : an integrated web platform for compound set analysis
CSgator enables a comprehensive investigation of a set of compounds in various aspects, such as targets, biological activity, disease indications and structural properties, which are important in selecting HTS hits to avoid potential side effects or toxicity.
- 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 target and disease patterns.