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University, Company Partner on Computer-Based Drug Discovery

Mark Dufton

Mark Dufton (University of Strathclyde)

The drug discovery company Serometrix in Pittsford, New York is deploying bioinformatics software developed by University of Strathclyde in Glasgow, Scotland for identifying protein structures that show subtle clues as potential targets for drugs. Financial terms of of the licensing agreement were not disclosed.

The system is a result of  a collaboration between Strathclyde chemistry and computer scientists that analyzes large, complicated proteins and simulates the potential of candidate compounds to affect their shape and structure. The ability to alter the shape of proteins with therapeutic benefits is the source of the initiative’s name: Shapeshifting Inspired Discovery.

The initiative is led by Strathclyde chemistry lecturer Mark Dufton that’s seeking a more reliable alternative for identifying drug candidates than current processes. In a university statement Dufton calls conventional methods “extremely expensive, time consuming and often heavily reliant on ‘lottery techniques’ to identify useful drugs by chance.” Dufton says the shapeshifting approach can find drugs that “work in a much smarter way that is a closer mimic of natural mechanisms for control.”

Diseases can result from some molecules being too active or not active enough, or working in the wrong ways or at the wrong times. The objectives of the shapeshifting discovery method, says Dufton, is to find ways of adjusting the behavior of the molecules, to bring them under better control and reduce their ability to cause problems. Among the ways of influencing these behaviors is the changing the surface character of the molecules to modulate their biological activity.

Dufton, with Strathclyde colleagues computer scientist John Wilson and medicinal chemist Simon Mackay, developed an algorithm that captures these shapeshifting mechanisms and returns the most promising targets. Wilson says they refined the algorithm to provide “a near real-time, three-dimensional, graphical output that makes it extremely easy for clients to quickly understand where to focus their efforts.”

A key focus for Serometrix is discovering potential treatments for hypercholesterolemia, or high cholesterol in the blood, where the shapeshifting approach already provided some early leads. Serometrix CEO Mike Muehlemann expects the technology “to reduce the number of early trial compounds from millions to hundreds, potentially shaving years off the discovery-development program.”

Serometrix says its hypercholesterolemia candidate SX-PCK9 so far shows promise in lab tests. The company has other therapeutics in its pipeline for prostate cancer and HIV infections.

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