Topography-biased compound library design: the shape of things to come?
Drug Discov Today
; 12(21-22): 948-52, 2007 Nov.
Article
en En
| MEDLINE
| ID: mdl-17993413
The design and synthesis of quality compound libraries is of critical importance to any pharmaceutical company that relies on high throughput screening efforts for the identification of lead compounds. In this perspective, we use a moment of inertia derived shape analysis to interrogate potential libraries for chemical synthesis. An analysis of known 'Rule of Five' compliant drug shapes using this methodology clearly highlights compound libraries that may be reasonably expected, shape wise, to interact with biologically relevant protein active site topography and those that, although being structurally diverse in shape, have little chance of being pharmacologically productive. The use of multicomponent reactions as a means of producing structurally novel, bioactive compounds in a synthetically expeditious manner is also highlighted.
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Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Diseño de Fármacos
/
Química Farmacéutica
Idioma:
En
Revista:
Drug Discov Today
Asunto de la revista:
FARMACOLOGIA
/
TERAPIA POR MEDICAMENTOS
Año:
2007
Tipo del documento:
Article
País de afiliación:
Estados Unidos
Pais de publicación:
Reino Unido