Mechanical Storage and Retrieval Of Organic Chemical Data

Abstract

We have developed methods by which organic chemical structures, put on magnetic tape in notation form, can be searched mechanically for specific, predetermined structural features. The notation is the Official System of Notation for Organic Compounds of the International Union of Pure and Applied Chemistry (C&EN, April 17, page 72). This notation is transferred from standard IBM punched cards to magnetic tape, which is searched by the IBM 1401 digital computer. It is frequently desirable to select from the range of known organic structures those that contain some characteristic group of atoms. One example is in the correlation of chemical structure with physical properties or biological activity. Suppose, for example, one observes that the group—appears to engender activity against the genus of parasitic protozoa, Trypanosoma, whose members cause sleeping sickness, among other diseases. A natural consequence would be to search for all compounds that contain this configuration and to examine them for activ...