Bioinformatics based Ligand-Docking and in-silico screening.
Chem Pharm Bull (Tokyo)
; 56(5): 742-4, 2008 May.
Article
en En
| MEDLINE
| ID: mdl-18451572
ABSTRACT
We report a novel method, ChooseLD (CHOOse biological information Semi-Empirically on the Ligand Docking), which uses simulated annealing (SA) based on bioinformatics for protein-ligand flexible docking. The fingerprint alignment score (FPAScore) value is used to determine the docking conformation of the ligand. This method includes the matching of chemical descriptors such as fingerprints (FPs) and the root mean square deviation (rmsd) calculation of the coordinates of atoms of the chemical descriptors. Here, the FPAScore optimization for the translation and rotation of a rigid body is performed using the Metropolis Monte Carlo method. Our ChooseLD method will find wide application in the field of biochemistry and medicine to improve the search for new drugs targeting various proteins implicated in diseases.
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Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Unión Proteica
/
Simulación por Computador
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Biología Computacional
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Evaluación Preclínica de Medicamentos
Tipo de estudio:
Diagnostic_studies
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Prognostic_studies
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Risk_factors_studies
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Screening_studies
Idioma:
En
Revista:
Chem Pharm Bull (Tokyo)
Año:
2008
Tipo del documento:
Article
País de afiliación:
Japón