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Fujitsu Comes Up With A More Effective Way To Create New Drug Candidates With An Advanced Molecular Simulation Technology

Submitted By: 

Shreepanjali Mod


Fujitsu Limited and Fujitsu Laboratories Ltd  just introduced and advanced molecular simulation technology that would help them drug discovery.  This  new molecular simulation technology is capable of accurate estimation of binding affinity - a parameter  for scaling the limit to which disease causing proteins bind a specific chemical that can  become candidate drug. 


Diagrammatic Representation of Molecular Structure of 3-(methylamino) pyrazole

Fig.1 :  Image Source : A Diagrammatic Representation of Molecular Structure of 3-(methylamino) pyrazole

The efficacy of any drug is estimated by the level of binding affinity present between chemical substances and target proteins.  This, is basically,  the crux of  drug discovery process.  Fujitsu’s molecular simulation technology has been greatly helpful in prediction of binding affinity and  precise calculation of force that develops between atoms present in molecules via Newtonian mechanics. The only issue with this procedure is its lower accuracy in estimation of most crucial parameters like the degree of torsion present art the binding site.  In  simple words  it is the precision in estimation of average binding affinity which has been in accurate to some extent. 
The Fujitsu Laboratories developed and advanced molecular simulation technology that calculates the degree of torsion present in a chemical substance which directly helps in estimation of binding affinity. The new  molecular simulation technology considers the bonding location  that will have torsion  along with  the influence of nearby atoms. The Fujitsu Laboratories  applied   the molecular simulation technology against 190 varieties of  chemical substances and weighed the results  with accurate figures attained by first principles calculations and then finding the error rate. After doing this,  they were able to confirm  that the rate of error in calculation of degree of torsion was just one 10th of the preceding technology. 
Performance Evaluation of Dihedral Angle Parameter Values
The  molecular simulation technology by Fujitsu Will be applied in IT-based drug creation. The  unique ability of this molecular simulation technology will pave a way out for groundbreaking discoveries of new drugs,  something which was not possible with previous approach.