Computational Chemistry Shared Resource – Services
CCSR provides a range of support services including new small molecule screening & discovery, drug repurposing, chemo-and pharmaco-informatics, systems pharmacology, and molecular modeling services listed below.
Small Molecule Virtual Screening
A major goal of the CCSR is to aid in the discovery and design of novel small molecule drugs by rapidly identifying and refining promising compounds utilizing a variety of strategies, including:
- Structure based virtual high-throughput screening of small molecules to identify potential lead compounds
- Drug Repurposing Screens
- Lead modification of small molecule scaffolds to optimize potency and specificity
Molecular Modeling and Analysis
Determining the structure and properties of biomolecules for understanding the fundamentals of protein-protein interactions, and small molecule design.
- Protein sequence analysis and 3D structure predictions
- Protein-ligand, and protein-protein interactions, protein-antibody, antigen-antibody docking
The CCSR performs sophisticated simulations of the potential interactions between macromolecules, ligands, membrane surfaces, and metal ions using molecular mechanics, quantum mechanics, molecular dynamics calculations.
- Prediction of dynamicity of proteins using molecular dynamics simulations
- Optimization and minimization of proteins, and other biomolecules using Molecular mechanics simulations
- Predicting effects of amino acid mutations or modifications on properties such as structural alterations, protein folding & stability, binding affinity
The Cheminformatics service supports compound management, SAR analysis, and data simulations. The 2D and 3D SAR results can be further utilized in small-molecule design for custom synthesis or commercial acquisition of follow-up compounds. Services include:
- Generation and validation of qualitative and quantitative ligand based pharmacophore models to identify more potent candidates.
- Ligand structure based virtual screening to identity potent small molecules
- Generation of quantitative structure activity relationships (2D-3D QSAR) lead candidates
- Design of follow-up compounds or libraries
- Prediction of ADME-Tox properties
Systems Pharmacology/Network Services.
We provide support that integrates computational chemistry data simulations with network biology/medicine data.
- Integrated systems pharmacology and cellular network analysis.