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(A) The barcodes and letter mode of the amino acids interaction fingerprint generated by MOE2016 software. (B) The best pharmacophore models evaluated by training set, the purple and cyan features indicted the hydrogen-bond donor and acceptor respectively. (C) The matching of the pharmacophore with the superposed structures indicates that the pharmacophore can describe the superposition characteristics of the substituent of the 66 CDK2 inhibitors well.
