3DSEARCH

Sheridan RP, Nilakantan R, Rusinko A, Bauman N, Haraki KS, Venkataraghavan R. 3DSEARCH a system for three-dimensional substructure searching. / Chem Inf Comput Sci 1989 29 255-60. 

Sheridan, R.P., Nilakantan, R., Rusinko III, A., Bauman, N., Haraki, K. and Venkataraghavan, R. (1989). 3DSEARCH A System for Three-Dimensional Structure Searching. J.Chem.Inf ComputScL, 29,255-260. 

Figure 1.4 A generalised 3DSEARCH query containing three substructures (1-3) with four specified connections. The substructures can be of any type and can be specified in the usual way (atom types, bond types, etc.). The connections are defined between specified atoms in each substructure and can be constrained using a range of criteria (intra- or intermolecular, distance, angle, torsion). Reproduced from [32] by permission of the International Union of Crystallography...

Figure 1.6 The top section of the search tree explored by 3DSEARCH to identify four water molecules arranged in a hydrogen-bonded ring. Shaded nodes in the search tree denote results obtained from a full substructure or connection search. Unshaded nodes denote results that have been recycled. All nodes in the bottom half of the search tree (not shown) are unshaded. A final rapid step (Step 4 in Figure 1.5) checks for a connection between the first and last identified water molecules. Reproduced from [32] by permission of the International Union of Crystallography...

Sheridan, R.P. Nilakantan, R. Rusinko Ul, A. Bauman, N. Haraki, K.S. Venkatara-ghavan, R. 3DSEARCH a System for Three-dimensional Substructure Searching. J. Chem. Inf. Comput. ScL 1989,29, 255-260. 

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. 

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