Hydrogen placement

Normally, programs for virtual screening, for example, docking software, do not take multiple hydrogen placements of these three types into account. There are, however, a few partial solutions. The docking program FlexX [11] can generate stereoisomers on... 

In order to monitor the importance of isomeric hydrogen placements for docking and structure-based design, a large dataset of protein-ligand complexes was automatically... 

The known isomers of C2B8H12 are but two members of a spectrum of six or seven probable isomers yet to be discovered. All are displayed horizontally in Fig. 10 as IX-, X-, XI-, XII-NlO and vertically down the right-hand side of Fig. 10 as XVI-, XX-, and XXIV-NlO. Accepting the premise that bridge hydrogen placement is more important than carbon placement suggests that IX- and X-NIO will be the more stable isomers, whereas those at the other end of the spectrum will be less stable. 

Our prejudices favor either crystal packing considerations or, more likely, the fact that X-A19 has fewer desirable locations for bridge hydrogen placement (i.e., locations adjacent to the positively charged LB BH group are shunned). 

Hydrogen Placement Using Single Crystal and Ancillary Software... 

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