Computer-aided design of chiral ligands Part I. Database search methods to identify chiral ligand types for asymmetric reactions
The utility of database searching to identify chiral ligand motifs is outlined. The key elements of three known chiral ligands have been described as bond vectors. The CAVEAT program was then used to screen the Cambridge Structural Database (CSD), portions of the Chemical Abstracts Services three-dimensional database (CAS-3D), and the TRIAD tricyclic structure database for scaffolds containing these elements. Scaffolds corresponding to the known starting points were identified indicating that this method can be used to identify chiral ligand structural motifs. In addition, alternate structural motifs were found that suggested alternative possible ligands. (C) 2002 Elsevier Science Inc. All rights reserved.
computer-aided design chiral ligands asymmetric reactions database screening transition state molecular mechanics