An Infrastructure to Mine Molecular Descriptors for Ligand Selection on Virtual Screening

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Provided by: Hindawi Publishing
Topic: Big Data
Format: PDF
The receptor-ligand interaction evaluation is one important step in Rational Drug Design. The databases that provide the structures of the ligands are growing on a daily basis. This makes it impossible to test all the ligands for a tar-get receptor. Hence, a ligand selection before testing the ligands is needed. One possible approach is to evaluate a set of molecular descriptors. With the aim of describing the characteristics of promising compounds for a specific receptor the authors introduce a data warehouse-based infrastructure to mine molecular descriptors for Virtual Screening (VS).
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