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MOLECULAR DOCKING
Predicts binding location and orientation of small molecules to drug targets.
Evaluation is based on energetics of atomic interactions and search algorithm.
Protein flexibility (blue) accounts for induced fit binding.
Our work focuses on plugging the holes at the foundation of the drug discovery pipeline.
Therapeutic research relies on deep understanding of bio-molecular interactions enhanced by the effectiveness of computational techniques.
Thousands of small molecules are sorted 'in silico' as future therapeutic compounds.
Standard protocols not fully optimized lead to faulty evaluations and contribute to the high failure rate of drugs tested on humans.
We have determined key areas of protein binding site flexibility found within proteins targeted by drug therapy.
Our Goal...
-Develop a Protein Flexibility Data Bank (PFD)
Utilizing...
Molecular docking
Molecular Dynamics
Data Mining
Result...
-Improved Virtual Screenings
-Efficacious Drug Design
-Cancer, Alzheimer's and Parkinson's Drugs at
Lower Cost
The computer simulation of bio-molecular binding processes is amazingly difficult.
We can only simulate a small portion of total atomic interactions.
Both time dependent (classical molecular dynamics) and time independent (molecular docking) strategies are employed.
Molecular Docking
A large failure rate push costs higher as pharmaceutical companies struggle to produce drugs that are efficacious and safe. Novel protocols are needed to change this dynamic, making life saving drugs available and affordable.
Computational methodologies represent an essential, cost effective tool for discovery and development of small molecules purposed as therapeutics.
There are several types of immunotherapy, including:
Monoclonal antibodies
Non-specific immunotherapies
Oncolytic virus therapy
T-cell therapy
Cancer vaccines
Classical Molecular Dynamics