Experiences building and searching the Chapman & Hall Dictionary of Drugs

Abstract

The Chapman and Hall Dictionary of Drugs is a source of information on over 6000 drugs and their derivatives. The printed form includes much physical and pharmacological data abstracted from patents as well as 2D drawings. The 2D connection tables were made available to Chemical Design and 3D structures were generated and stored in a ChemDBS-3D database. From the initial stored structure, the 3D conformational distance keys were generated in a second step. The computer resources used are presented and these indicate that scaling the automated build/keying procedures to include several 100,000s of compounds is a practical proposition. Some search examples are used to illustrate the screening effects of 3D key searches and the relative importance of using conformational flexibility in finding new hits.