Computational Chemical Biology and Systems Pharmacology

Led by Dr. Andrey Ivanov, The ECBDC Computational Chemical Biology and Systems Pharmacology (CCBSP) Group utilizes state-of-the-art bioinformatics, computational modeling, and systems biology approaches to study and regulate the molecular connectivity between the biological pathways to facilitated target discovery and therapeutic development.


High-throughput screening data analysis and management

  • Data reduction and management
  • Data presentation, result query
  • Compound library management, plate managment
  • File preprocessing, report preparation
  • Chemical queries


  • Cluster analysis and hit-prioritization
  • Molecular property calculations and filtering
  • PAINS and REOS compounds identification
  • Quantitative Structure-Activity Relationship (QSAR)
  • ADME properties prediction


  • Integration and analysis of large-scale genomic datasets, including
    • NCI Genomic Data Commons
    • The Cancer Genome Atlas (TCGA)
    • Cancer Cell Line Encyclopedia (CCLE)
    • Project Achilles
  • Analysis of gene co-expression and mutual exclusivity of genomic alterations
  • Analysis of Protein-protein, protein-compound, and functional interaction networks topology

Molecular Modeling

  • Protein homology modeling, analysis of secondary structure, and functional domains
  • Molecular docking and virtual screening of compound libraries
  • Protein-protein and protein-peptide docking
  • Molecular dynamics simulation
  • Structure-based and ligand-based drug design and structure optimization