Currently available 3D activity cliffs and 2D-analogs of 3D-cliff compounds

<p>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 K_i, IC₅₀, and K_i/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.