Distance compatibility

Q The carbide ion, C22, is a constituent of some compounds of electropositive metals, such as in CaC2. Write down the electronic configuration of the carbide ion and determine the bond order. The C-C distance in CaC2 is 119 pm. Is this distance compatible with your value for the bond order ... 

Q In the compound V3B2 the boron atoms exist in pairs, suggesting that the B2 unit is present with B-B bonds. The inter-boron distance is 173 pm. Is this bond distance compatible with a B2 unit ... 

Figure 1 On the left-hand side, a protein receptor site and a ligand are schematically drawn. Some features are highlighted marked by letters. The corresponding distance compatibility graph is shown on the right. Each distance compatible pair of matched features is connected by an edge. The three encircled nodes are an example for a clique.

Since its first introduction in 1982, the DOCK software has been extended in several directions. The matching spheres can be labeled with chemical properties,61 and distance bins are used to speed up the search process.62,63 Recently, the search algorithm for distance-compatible matches was changed28 to the clique-detection algorithm introduced by Crippen and co-workers.55 Furthermore, several scoring functions are now applied in combination with the DOCK algorithm.64-68... 

While the initial DOCK algorithm uses volume as the feature to be matched, other approaches use chemical interactions. Mizutani et al. [34] presented the program ADAM in which hydrogen bonding is the feature used for matching. Possible matchings are enumerated and filtered based on distance compatibility. 

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