Allostery Working Group

Despite the major therapeutic and financial potential for the identification and targeting of allosteric binding sites within proteins, no rational method has been described for the predictive identification of these sites. This represents a significant opportunity in the area of drug discovery research.

SMSdrug.net, the British Council and the Royal Society of Chemistry’s Chemistry Biology Interface Division has supported meetings of a working group dedicated to pursuing rational allosteric drug discovery. The group consists of academic and industrial researchers with expertise in structural biology, informatics, computational chemistry and drug
discovery. The group are investigating ways to rationally predict allosteric binding sites in proteins and to design ligands that bind to such sites with the view to opening up novel targets. The aim of the group is to develop a platform of technologies to address the challenge of allosteric site prediction and ligand design.

Towards this end, a Centre for Rational Allosteric Drug Design (CRADD) has been established, two PhD studentships and a postdoctoral fellowship in allosteric drug discovery have been funded, and a US-based in silico drug discovery company has been engaged.

  

Allostery Working Group Meetings: 

12th April 2012   Allosterism
29th June 2012   Predictive and Rational Allosteric Site Identification
4th December 2012   Allostery Workshop
5th December 2012   Predictive and Rational Allosteric Site Identification
30th April 2014   Allosteric Drug Design

 

 

Centre For Rational Allosteric Drug Discovery (CRADD)

Through a combined research effort of molecular modelling, informatics, synthesis, medicinal chemistry and biological evaluation across three Departments within the University of Strathclyde together with structural support provided by the SGC Oxford this research grouping aims to

  • Deliver the first in silico designed allosteric binding inhibitor for a kinase
  • Establish SID-MD analysis as a major tool for structure-based allosteric drug discovery through crystallographic validation
  • Provide a bespoke method for the identification and validation of allosteric binding sites within proteins

 

CRADD Meetings :

11th October 2012   A computational method for identifying allosteric binding sites in kinases   Nizar Al-Shar’i
6th November 2012   Topology & Allostery   Mark Dufton
16th January 2013   The Great(ish) Allostery Quiz 2012   Blair Johnston
12th March 2013   Project Update   John Wilson
17th April 2013   What makes an allosteric inhibitor?   Gerard van Westen
    Project Update   Anthony Vassileiou
18th June 2013   Pharmacophore Training Workshop   Blair Johnston
30th August 2013   Project Update   Camille Indey
3rd October 2012   Literature Review   Nahoum Anthony
26th November 2013   SID Interface Project   Chris Foley
21st January 2014   Project Update   Anthony Vassileiou
20th February 2014   Project Update   Lola Beltran-Molina

 

 

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