Author: Duc Duy Nguyen; Kaifu Gao; Jiahui Chen; Rui Wang; Guo-Wei Wei
Title: Potentially highly potent drugs for 2019-nCoV Document date: 2020_2_13
ID: g5wpa2ee_27
Snippet: The PDBbind database is a yearly updated collection of experimentally measured binding affinity data (Kd, Ki, and IC50) for the protein-ligand complexes deposited in the Protein Data Bank (PDB). The PDBbind general set, instead of the high-quality refined set, is chosen as our training set because of the FDA approved drugs involve a wide range of protein targets. In the current work, we use a set of 15,843 X-ray crystal structures of protein-liga.....
Document: The PDBbind database is a yearly updated collection of experimentally measured binding affinity data (Kd, Ki, and IC50) for the protein-ligand complexes deposited in the Protein Data Bank (PDB). The PDBbind general set, instead of the high-quality refined set, is chosen as our training set because of the FDA approved drugs involve a wide range of protein targets. In the current work, we use a set of 15,843 X-ray crystal structures of protein-ligand complexes and associated binding affinities from the PDBbind v2018 general set [15] . The information of these complexes is provided in the Supplementary Materials.
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