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.
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.
Fig.2 : Image Source : Performance Evaluation of Dihedral Angle Parameter Values That Make Use of 190 Kinds Of Chemical Compound Structures
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.
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