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Expert Opinion on Drug Discovery Volume 16, 2021 - Issue 10
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Review

Computational representations of protein–ligand interfaces for structure-based virtual screening

Tong Qina State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Department of New Drug Research and Development, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing, ChinaCorrespondence[email protected]
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,
Zihao Zhua State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Department of New Drug Research and Development, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing, ChinaView further author information
,
Xiang Simon Wangb Artificial Intelligence and Drug Discovery Core Laboratory for District of Columbia Center for AIDS Research (DC CFAR), Department of Pharmaceutical Sciences, College of Pharmacy, Howard University, U.S.AView further author information
,
Jie Xiaa State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Department of New Drug Research and Development, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing, ChinaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-9567-3763View further author information
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Song Wua State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Department of New Drug Research and Development, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing, ChinaView further author information
Pages 1175-1192 | Received 05 Nov 2020, Accepted 11 May 2021, Published online: 03 Jun 2021

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Sandeep Kumar & Senthil Raja Ayyannan. (2023) Identification of new small molecule monoamine oxidase-B inhibitors through pharmacophore-based virtual screening, molecular docking and molecular dynamics simulation studies. Journal of Biomolecular Structure and Dynamics 41:14, pages 6789-6810.
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Sarah Naomi Bolz & Michael Schroeder. (2023) Promiscuity in drug discovery on the verge of the structural revolution: recent advances and future chances. Expert Opinion on Drug Discovery 18:9, pages 973-985.
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Xiaoting Li, Dongmei Zhao, Xinrong Zhao, Ping Cheng, Fulei Li, Jichao Sun, Yubao Li, Jingwen Bai & Xiuying Zhang. (2023) The activity and mechanism of vidofludimus as a potent enzyme inhibitor against NDM-1-positive E. coli. European Journal of Medicinal Chemistry 250, pages 115225.
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Janani Durairaj, Dick de Ridder & Aalt D.J. van Dijk. (2023) Beyond sequence: Structure-based machine learning. Computational and Structural Biotechnology Journal 21, pages 630-643.
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Ge Wang, Yuhao Bai, Jiarui Cui, Zirui Zong, Yuan Gao & Zhen Zheng. (2022) Computer-Aided Drug Design Boosts RAS Inhibitor Discovery. Molecules 27:17, pages 5710.
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Yeji Wang, Shuo Wu, Yanwen Duan & Yong Huang. (2022) A point cloud-based deep learning strategy for protein–ligand binding affinity prediction. Briefings in Bioinformatics 23:1.
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Feiqi Wang, Yun-Ti Chen, Jinn-Moon Yang & Tatsuya Akutsu. (2022) A novel graph convolutional neural network for predicting interaction sites on protein kinase inhibitors in phosphorylation. Scientific Reports 12:1.
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