In recentyears we have seen a rapid growth in the use of three-dimensional databases and
searchsystems for the identification of compounds that match a modeled pharma-cophore, in …

It has previously been demonstrated1 that the low-energy conformational spaces of small-to
medium-sized drug molecules can be adequately represented by a small collection of …

Electronic database systems for the storage, retrieval, and searching of three-dimensional
structures are now common-place. Computer programs for geometric searchinghave been …

A new method for representing a molecular surface is described, the “shrink-wrap surface”,
which allows a simple and rapid computation of steric overlap. We describe how this surface …

In order to accuratelymodel the interaction of a drug with its receptor, it is essential to know
the conformation of the drug involved in the interaction. Very little is known about what …

CONCLUSIONS The system described above satisfies the prime requirements of a 3-D
search system in that it 1. Is able to search effectively all accessible confor-mations of …

Searching for conformationally flexible molecules is currently a topic of widespread study. In
general, this type of three-dimensional (3D) search can proceed by locating the flexibility …

The conformational space of a flexible three-dimensional (3-D) molecule can be
represented for searching purposes by a smoothed bounded-distance matrix. Such matrices …

Strategies are described for constructing pharmacophoric 3D database queries, based on
aseries of active and inactive analogs. The results are highly selective database queries …

It is a great honor to be the recipient of the 2005 American Chemical Society Award for
Computers in Chemical and Pharmaceutical Research. Everybody enjoys praisesand praise …