Fragment Library For Drug Design From Otava

By Author: Andriy Dmitrenko
Total Articles: 3
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Fragment based drug design identifies low molecular weight molecules, which make key interactions with their target binding site. This high atom efficiency hits used for further optimization into more valuable and more complex lead compounds. The preference for fragment-based design over other methods, such as high throughput screening, rests largely with the enhanced screening of a more impressive conformational space with a smaller starting number of compounds. Thus Fragment based drug design efficiently increases inhibitors diversity space. The first step in Fragment based drug design is obtaining of a good fragment library.
OTAVA offers its own specially designed Fragment Library to provide chemical fragments that can be starting points for drug discovery.
This fragment library construction was performed using strict structural, substructural and special medicinal chemistry filters. This OTAVA’s Fragment Library, comprising approximately 6,514 compounds, has been designed based on the commonly accepted Rule-of-Three. Compounds were filtered on molecular weight (MW