Traditional Docking Approaches

Another critical factor in traditional docking calculations is their computational efficiency. Acceptance or rejection of a ligand must be done efficiently to screen the large number of candidates. The cheminformatics approaches we consider below do ofier the advantage of computational efficiency and reasonable accuracy and could supplement or be employed prior to the theoretically more robust structure-based approaches. 

Here we discuss the use of chemoinformatics as a powerful virtual screening methodology that presents both an alternative as well as complement to traditional structure-based docking and scoring approaches. The first published definition of chem[o]informatics defined it as ... 

The risk of dock fires is expected to last as long as it takes for newer trailers with non-heat generating LED lights to eventually outnumber the hundreds of thousands of trailers on U.S. highways with traditional, heat-generating, incandescent marker lights. Yet the risk can be avoided with the right approach. 

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