The eHiTS software performs accurate flexible ligand docking at speed approaching the crude virtual high throughput screening methods methods. The flexible ligand docking problem is often divided into two subproblems: pose/conformation search and scoring function. The software offers new approaches to both subproblems. A very important feature of the eHiTS system is its exhaustive nature. A systematic algorithm is used in eHiTS with no random, stochastic or evolutionary element. Therefore, eHiTS provides comprehensive search space coverage unlike other methods which are limited to finding an arbitrary subset of possible solutions due to their use of sampling. The eHiTS system generates all major docking modes that are compatible with the steric and chemistry constraints of the target cavity for each candidate structure.
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Last modified: 12/17/06