Identifying putative drug targets and potential drug leads: starting points for virtual screening and docking.
作者： David S. Wishart
DOI: 10.1007/978-1-4939-1465-4_19
关键词:
摘要: The availability of three-dimensional (3D) models both drug leads (small molecule ligands) and targets (proteins) is essential to molecular docking computational discovery. This chapter describes an emerging methodology that can be used identify using three newly developed web-accessible databases: 1) DrugBank; 2) Human Metabolome Database; 3) PubChem. Specifically, it illustrates how putative for exogenous diseases (i.e., infectious diseases) readily identified their 3D structures selected only the genomic sequences from pathogenic bacteria or viruses as input. It also endogenous non-infectious chronic conditions) similar databases sequence intended illustrate bioinformatics cheminformatics work synergistically help provide necessary inputs computer-aided design.
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