A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2020; you can also visit the original URL.
The file type is application/pdf
.
Machine‐learning scoring functions for structure‐based drug lead optimization
2020
Wiley Interdisciplinary Reviews. Computational Molecular Science
Molecular docking can be used to predict how strongly small-molecule binders and their chemical derivatives bind to a macromolecular target using its available three-dimensional structures. Scoring functions (SFs) are employed to rank these molecules by their predicted binding affinity (potency). A classical SF assumes a predetermined theory-inspired functional form for the relationship between the features characterizing the structure of the protein-ligand complex and its predicted binding
doi:10.1002/wcms.1465
fatcat:qnrk4qw3h5gjtcxncourqzhkxe