Development of an atom mapping procedure for similarity searching in databases of three-dimensional chemical structures

Autor:	Andrew R. Poirrette, Catherine A. Pepperrell, Robin Taylor, Peter Willett
Rok vydání:	1991
Předmět:	Computer graphics Development (topology) Database Similarity (network science) Computer science Atom Molecule Degree of similarity computer.software_genre Applied Microbiology and Biotechnology computer Similitude Structural representation
Zdroj:	Pesticide Science. 33:97-111
ISSN:	0031-613X
DOI:	10.1002/ps.2780330111
Popis:	This paper discusses a procedure for calculating the degree of similarity between an input target molecule and each of the molecules in a database of 3D chemical structures. A mapping procedure is used to identify pairs of atoms, one from each of the molecules that are being compared, that lie at the centre of topographically similar volumes of 3D space. Experiments are reported to validate the significance of the similarities that result from the use of the procedure and to determine the effect on the calculated similarities of the structural representation that is used to characterise the molecules in a database.
Databáze:	OpenAIRE
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