3-D searching systems

The simple, two-stage procedure described above characterizes many current 2-D substructure searching systems (15), and also forms the basis for the 3-D searching systems described later in this review that said, the reader should note that other approaches to 2-D substructure searching are possible (see, e.g., refs. 44-46). 

It will be clear from what has been said in this review that 3-D searching systems have developed with great rapidity since their introduction in the late 1980s and that they already provide a range of facilities that would have appeared quite remarkable only a few years ago. That said, there are still many areas where considerable research and development is needed if computational chemists are to be provided with appropriate tools to assist... 

Since 1986, others have developed their own speciaUsed 3-D searching systems. These systems include the ALADDIN system developed at Abbott, the 3DSEARCH system developed at Lederle, and the MACCS-3D system developed by Molecular Design Limited in collaboration with an industrial consortium. Any one of these systems can be used to develop synthetic targets using the strategy outlined above. 

Sheridan RP, Nilikantan R, Rusinko A, Bauman N, Haraki K, Venkataraghavan R, 3-D SEARCH A system for three-dimensional substructure searching, J. Chem. Inf. Comput. Sci., 29 255-260, 1989. 

The first operational system for searching a 3-D database of nontrivial size was reported in 1987 (78) since then, the field of 3-D searching has been extremely rapid growth, and there are already several documented examples of the utility of 3-D searching in real research programs, as discussed in Section IV. This progress has occurred because of the converging interests... 

This brief description should serve to demonstrate that 3-D substructure searching is very similar in concept to 2-D substructure searching, and this has meant that it has been possible for systems to be developed very rapidly over the last few years. Systems have been developed in-house by fine-chemicals companies (77,78,91), by commercial software vendors (82,83,92,93), and by academic research groups (60,75) a review of the systems that were available as of mid-1992 is presented by Willett (94) and it is likely that other systems will be introduced over the next few years. The availability of such software has provided molecular modelers with new tools for the identification of novel active compounds. The results of combining modeling and database searching are discussed further in the next section. 

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