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