Computational screening study reveals novel calcium channel antagonists identified from large compound libraries, demonstrating topological pharmacophore modeling for scaffold hopping.
A chemically advanced template search (CATS) based on topological pharmacophore models has been developed as a technique for virtual screening. This technique has successfully identified novel potent Ca(2+) antagonists (such as 2) that have a similar activity to 1 (a known T-channel blocking agent) in a library of several hundred thousand compounds on the basis of a correlation vector representation.
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Schneider et al. (1999) studied this question.
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