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proteins and drug molecules in several days. This is not only to save the time and the cost used in drug development, but also for us able to understand the structural implications used for further design. However, it is still currently difficult to formularize efficient software to carry out the docking simulations as a standard procedure leading to definite results with high accuracy. Therefore, we are in attempt to propose a new category of programming, for which the standard effectiveness for docking procedure can be anticipated in the near future. To initiate such computer simulations, many factors have to be taken into consideration. The first is to decide which algorithms should be applied to perform the job. The next concern is the determination of scoring function. As being the best commercially available scoring function with high accuracy and flexibility, X-score is used to satisfy this purpose. Target protein is at first regarded as a rigid body, whereas the drug molecule is allowed to be entirely flexible. According to our results, GA and GP indeed improve the search of docking sites between the target protein and the drug molecules in both accuracy and efficiency. Partially flexible protein regions were then added into the docking system. Three complex systems of tubulin and tubulin inhibitors (taxol, colchicine and vinblastine) were used to demonstrate our software in application.

Advanced strategy forab initiostructure determination of pharmaceutical compounds by powder data