Three-dimensional descriptors

Chen X, Rusinko A, Young SS. Recursive partitioning analysis of a large structure-activity data set using three-dimensional descriptors. J Chem Inf Comput Sci 1998 38 1054-62. 

Figure 6.19 Graphic representation of the distances in a simplified three-dimensional descriptor space (space B). Catalysts with descriptor values within the model are good candidates for optimization. Those outside the model space may lead to new discoveries.

Another simple approach to finding new inhibitors based on SAR data is to search for compounds that are similar to existing inhibitors. Either two-or three-dimensional molecular descriptors can be calculated for each molecule, and a search is performed on a database to find compounds whose descriptors are most similar to the known inhibitors. Two-dimensional descriptors can be calculated very rapidly, allowing hundreds of thousands of structures to be processed in an hour. Three-dimensional descriptors are more challenging, since they require a time-consuming three-dimensional... 

Recursive Partitioning Analysis of a Large Structure-Activity Data Set Using Three-Dimensional Descriptors. 

Three-dimensional descriptors represent spatial relationships, such as distances and angles, between key functionalities in a structure, and they are encoded by linear bit... 

Chen, X., Rusinko III, A. and Young, S.S. (1998). Recursive Partitioning Analysis of a Large Structure-Activity Data Set Using Three-Dimensional Descriptors. J.Chem.lnf.Comput.ScL, 38,1054-1062. 

H. Matter, /. Med. Chem., 40,1219 (1997). Selecting Optimally Diverse Compounds from Structure Databases A Validation Study of Two-Dimensional and Three-Dimensional Descriptors. 

Use of other molecular descriptors (alone or in combination) for deriving QSAR models is also common in environmental chemistiy. However, it is interesting to note that only two-dimensional descriptors are employed (Figure 4). Indeed, the number of QSAR models designed with three-dimensional descriptors is very scarce in environmental sciences. Thus, for example, in the whole environmental QSAR literature, fewer than 10 publications deal with CoMFA (e.g., Briens and co-workers, Dearden and Stott ) while this approach is now widely used in drug design (see Comparative Molecular Field Aiuilysis (CoMFA)). 

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