Ligand profile screening

L-type calcium channels (voltage-gated calcium channels L-subtype) Similarity to Diltiazem and a second ligand. ZINC db ( 50 K commercially available subset screened but most filtered to achieve desired PK profile using VolSurf). SHOP similarity, and feature-presence filtering down to 36 compounds 7 hits 18 tested, active in a vasorelaxant assay and some had novel structures. [67]... 

Ekins, S., Mestres, J., Testa, B. In silico pharmacology for drug discovery methods for virtual ligand screening and profiling. Br. J. Pharmacol. 2007, 152, 9-20. 

Figure 6.11 The LC/MS extracted ion current profiles for 10 combinatorial drug candidate library components, using the bioaffinity screening procedure shown in Figure 6.6. (A) Before passing through a spin column. (.B) After one cycle. (C) After two cycles. The enhancement of tight-binding ligands is evident. (Reprinted with permission from Davis et al., 1999. Copyright 1999 American Chemical Society.)...

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