Method for predicting inhibiting concentration of pyridazine HCV NS5B polymerase inhibitor based on particle swarm optimization support vector machine
A technology of support vector machine and particle swarm optimization, which is applied in the cross field of chemometrics and chemoinformatics, can solve the problem of low side effect treatment methods, etc.
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[0047] The preferred embodiments of the present invention will be described below in conjunction with the accompanying drawings. It should be understood that the preferred embodiments described here are only used to illustrate and explain the present invention, and are not intended to limit the present invention.
[0048]
[0049] The method for predicting the inhibitory concentration of HCV NS5B polymerase inhibitor based on particle swarm optimization support vector machine, concrete steps are:
[0050] 1. Establishment of sample set:
[0051] A collection of 52 pyridazinone HCV NS5B polymerase inhibitor molecules and their corresponding inhibitory concentrations. Use the Gaussian view 3.09 software to draw the molecular structure of each inhibitor, and then use the semi-empirical MP3 method provided in the Hyperchem Release 8 software to optimize the conformation of the above molecular structure to find the lowest energy state of each inhibitor molecule ;
[0052] 2. Cal...
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