Author: Kaifu Gao; Duc Duy Nguyen; Rui Wang; Guo-Wei Wei
Title: Machine intelligence design of 2019-nCoV drugs Document date: 2020_2_4
ID: 1qniriu0_24
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). PDBbind refined set contains high-quality X-ray crystal structures of protein-ligand complexes and associated binding affinities. 25 The refined set is selected by filtering through binding data, crystal structures, as well as the nature of the complexes......
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). PDBbind refined set contains high-quality X-ray crystal structures of protein-ligand complexes and associated binding affinities. 25 The refined set is selected by filtering through binding data, crystal structures, as well as the nature of the complexes. 25 The PDBbind 2018 refined set of 4463 complexes is employed as the major part of our binding affinity training set. Additionally, taring data are collected from recent D3R Grand Challenges (https://drugdesigndata.org/about/grand-challenge) and a few hundreds of Pfizer molecules, which, however, mostly unrelated to the present coronaviral protease.
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