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. 2022 Jul 4;13:920747. doi: 10.3389/fphar.2022.920747

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This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Docking visualization of two novel molecules binding on CA9 protein surface. Both molecules ranked top on BAS in the high-quality samples of their final population. (A) shows the molecule COc1ccc (C2CCN(C(=O)C3COc4ccc(F)cc4C3)C2)cc1 binding to the binding site of CA9 protein. It was generated by FragVAE+DEL and has a binding affinity score of −9.3 (SAS: 2.892, logP: 3.402). (B) shows the molecule O=C1Nc2cc(C(=O)NCCc3nnc(-c4ccccc4)o3)ccc2C1=O binding to the binding site of CA9. It was discovered by JTVAE+DEL and has a binding affinity score of −8.1 (SAS: 2.562, logP: 1.844).