ABSTRACT
Searching for structurally very similar molecules is a relatively new direction in structure-property-activity studies, which is gaining momentum in view of considerable interest in screening huge combinatorial libraries for a few structures of great similarity to selected standards. Such explorations will undoubtedly receive wide attention in view of the astounding success of Professor Lahana and coworkers, who introduced a computer-assisted method for identifying molecules having a desired pharmacological activity by screening huge combinatorial libraries for the target structure [1]. Starting with a single biologically active molecule and selecting a set of molecular descriptors as a tool in searching a combinatorial bank, they were able to identify about two dozen potentially interesting molecules out of the pool of 100,000 virtual structures. By virtual structures, we mean structures that exist in the computer, that is, in computer-created combinatorial libraries a possible minor number of which may have also been earlier synthesized.
