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Titolo:
QUANTITATIVE MEASURES OF MOLECULAR SIMILARITY - METHODS TO ANALYZE TRANSITION-STATE ANALOGS FOR ENZYMATIC-REACTIONS
Autore:
BAGDASSARIAN CK; BRAUNHEIM BB; SCHRAMM VL; SCHWARTZ SD;
Indirizzi:
YESHIVA UNIV ALBERT EINSTEIN COLL MED,DEPT PHYSIOL & BIOPHYS,1300 MORRIS PK AVE BRONX NY 10461 YESHIVA UNIV ALBERT EINSTEIN COLL MED,DEPT BIOCHEM BRONX NY 10461
Titolo Testata:
International journal of quantum chemistry
fascicolo: 8, volume: 60, anno: 1996,
pagine: 73 - 80
SICI:
0020-7608(1996)60:8<73:QMOMS->2.0.ZU;2-Z
Fonte:
ISI
Lingua:
ENG
Soggetto:
AMP NUCLEOSIDASE; SURFACE; INHIBITOR; RECOGNITION; DEAMINASE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
22
Recensione:
Indirizzi per estratti:
Citazione:
C.K. Bagdassarian et al., "QUANTITATIVE MEASURES OF MOLECULAR SIMILARITY - METHODS TO ANALYZE TRANSITION-STATE ANALOGS FOR ENZYMATIC-REACTIONS", International journal of quantum chemistry, 60(8), 1996, pp. 73-80

Abstract

A formalism is presented for quantifying the similarity between any two molecules. The chemical descriptor used for comparison is the molecular electrostatic potential at the van der Waals surface. Thus, both the spatial properties of a molecule and its chemical features are captured in this approach. For molecules that are geometrically alike, the most useful similarity measure stems from orienting the two species so that their physical surfaces are aligned as well as possible, without regard to chemical patterns. After this alignment is achieved, a single measure sensitive to the spatial distribution of the electrostatic potential is used to rank the electronic similarity. Molecular similarity measures are applied to the enzyme systems AMP deaminase and AMPnucleosidase in order to understand quantitatively why their respective transition-state inhibitors bind more tightly than do their substrates. (C) 1996 John Wiley & Sons, Inc.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 18/09/20 alle ore 17:06:53