Protein structures screening

In the late 1960s, Langridge and co-workers developed methods, first at Princeton, then at UC San Francisco, to visualize 3D molecular models on the screens of cathode-ray tubes. At the same time Marshall, at Washington University St. Louis, MO, USA, started visuaHzing protein structures on graphics screens. 

PF1BVS Pharmacophore-based virtual screening SBVS (Protein) Structure-based virtual screening... 

An excellent example of the use of isotope labeling in NMR spectroscopy is in its application to studies of protein structure and protein-ligand interaction. Such studies are of prime importance for drug screening and drug design. Consequently this field of research has been supported by drug companies. 

Software tools for virtual screening can be best classified by the input data available for screening. On the one side, there is always a collection of compounds to be screened, which differs in size (from a few tens to several millions) and in structure (from structurally unrelated compounds via combinatorial libraries to chemistry spaces). On the other side, there is the data that is used to create the screening query, which can be a protein structure, a known active compound or a pharmacophore created from several known actives (see Figure 4.1). In summary, we are ending up with four classes of screening tools ... 

Molecular docking (structure-based virtual screening) on the basis of a target protein structure, ligand molecules that bind to the active site of the target are searched for. 

In silico Screening of the Protein Structure Repertoire and of Protein Families... 

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