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.
Start Analysis

Sera Park, Yeajee Kwon, Hyesoo Jeong, Sukyung Jang, Haeseung Lee, wankyu kim, “CSgator: an integrated web platform for compound set analysis”, Journal of Cheminformatics 2019 11:17 doi: 10.1186/s13321-019-0339-6 PMID: 30830479