Currently available 3D activity cliffs and 2D-analogs of 3D-cliff compounds
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https://zenodo.org/records/17418
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资源简介：
Three dimensional activity cliffs (3D-cliffs) were systematically determined based on currently available X-ray structures in PDB. The list of all 236, 292, 595 3D-cliffs that were identified from the Ki, IC50, and Ki/IC50 sets, respectively, is provided. In addition, on the basis of matched molecular pairs, the 2D structural analogs of 3D-cliff compounds identified from ChEMBL database (release 19) are given.
创建时间：
2020-01-24
