Detection of Three-Dimensional Patterns of Atoms in Chemical Structures

An algorithm for detecting occurrences of a three-dimensional pattern of
objects within a larger structure is presented.  The search technique
presented uses the geometric structure of the pattern to define
characteristics demanded of candidates for matching. This is useful
in cases where the properties of each atom, considered individually,
do not adequately limit the number of sets of possible matchings.
Several applications of this technique in the field of chemistry
are: (1) in pharmacology: searching for a common constellation
of atoms in molecules possessing similar biological activities;
(2) in X-ray crystallography: fitting a structure or a structural fragment
to a set of peaks in the electron-density distribution of
a Fourier map; (3) in chemical documentation; retrieving from
a file the structures containing specified substructures.

CACM April, 1979

Lesk, A.

Three-dimensional pattern recognition, chemical
structure search, information retrieval, crystal
-structure analysis, drug analysis and design

3.13 3.63 3.74

CA790401 DH May 21, 1979  10:50 AM

2521	5	3135
3135	5	3135
3135	5	3135
3135	5	3135
2028	6	3135
2031	6	3135
3135	6	3135