Areas of Focus | Computational Drug Design - NFCR

Computational Drug Design

Computational Drug Design

What is Computational Drug Design?

Drug design is the process of finding and testing new treatments based on biological targets. Computational drug design – often called computer-aided drug design – refers to the drug invention process that relies on computer modeling techniques.

Computational drug design has been significantly improved by advances in algorithms, large amounts of data and improved technology.

NFCR Research Highlights

NFCR provided over $2.25 million in funding from 1983 to 2010 to Professor Graham Richards’ research on computational drug design, which led to the establishment of the NFCR Centre for Computational Drug Design at the University of Oxford. The centre was a virtual consortium that included researchers from several European countries and the ScreenSaver LifeSaver Project stemmed from the work in this centre.
In the early 2000s, NFCR teamed with technology companies Intel, United Devices and the University of Oxford on the project that aimed to turn personal computers into a virtual supercomputer to be used in the discovery of new drugs to combat cancer.

The Screensaver LifeSaver Project encouraged owners of personal computers worldwide to download software that enabled researchers to utilize unused computer power and create a virtual supercomputer to study over 1.5 billion molecules.

And after years of collecting data, the Screensaver LifeSaver Project used the idle time of over 3.5 million personal computers linked through the internet to computationally screen a large database of molecular structures. From 2000-2007, more than 3.5 billion drug-like molecules were screened against 12 cancer targets, which yielded tens of thousands of lead compounds that were analyzed by science project leaders and used to identify new anti-drug candidates.

Recently, an off-shoot company from the ScreenSaver LifeSaver Project received a nearly £1 million grant from Innovate UK to continue research into novel anti-resistance, cancer-fighting antibiotics.

Dr. William Jorgensen and his team have developed software and computer modeling programs for drug design including water models, simulation of proteins and other organic liquids, and calculations for predicting ligand-protein binding affinities via molecular simulations as well as for reducing the duration of the lead optimization phase in drug discovery. His NFCR-funded research focused on the discovery of inhibitors of the enzyme, FGFR1 kinase, to halt its abnormal activity implicated in numerous cancers.

STATE3 protein activates the expression of networks of genes involved in formation of tumors. It has earned the label of ‘undruggable’ due to the difficulties in developing targeted drugs that will inhibit it and halt tumor growth. Computer-aided drug screening of hundreds of thousands of compounds by Dr. Ronald DePinho and colleagues was successful in identifying several lead compounds that inhibit the STAT3 protein in complex cancer models.  With NFCR support, their efforts have led to a promising therapeutic now being commercialized by the AIM-HI Translational Research Initiative. To learn more, click here.

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