Computational ligand-based rational design: role of conformational sampling and force fields in model development
نویسندگان
چکیده
منابع مشابه
Computational ligand-based rational design: Role of conformational sampling and force fields in model development.
A significant number of drug discovery efforts are based on natural products or high throughput screens from which compounds showing potential therapeutic effects are identified without knowledge of the target molecule or its 3D structure. In such cases computational ligand-based drug design (LBDD) can accelerate the drug discovery processes. LBDD is a general approach to elucidate the relation...
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ژورنال
عنوان ژورنال: MedChemComm
سال: 2011
ISSN: 2040-2503,2040-2511
DOI: 10.1039/c1md00044f