Computational Chemical Biology and Systems Pharmacology
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.
Led by Informatics
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
Cheminformatics
- Cluster analysis and hit-prioritization
- Molecular property calculations and filtering
- PAINS and REOS compounds identification
- Quantitative Structure-Activity Relationship (QSAR)
- ADME properties prediction
Bioinformatics
- 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