高溶解性片段药效团化合物库

The theoretical basis of FBDD is to select favorable fragment combinations or extensions to obtain new drug molecules, with a higher probability of obtaining highly active drug candidates. Compared with the screening of millions of macromolecules, thousands of fragment molecules can be combined to form millions of drug structures, which are easier to collect and manage. In addition, fragments have smaller molecular weights, relatively higher solubility, and easier structural optimization. The potential of over-the-counter medicine is higher. We analyzed the key interactions discovered by target protein hot spots to derive the fragment pharmacophore represented by the fragment-protein complex available in the PDB. Using this information, we designed a set of minimal diversified commercial fragments, covering most experiments combined with pharmacophore, used to identify the starting point of the fragment for drug discovery targets.

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