Role of Computer-Aided Drug Design in Drug Development
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References
- Lin, X.; Li, X.; Lin, X. A Review on Applications of Computational Methods in Drug Screening and Design. Molecules 2020, 25, 1375. [Google Scholar] [CrossRef] [PubMed]
- Kalyaanamoorthy, S.; Chen, Y.P.P. Structure-Based Drug Design to Augment Hit Discovery. Drug Discov. Today 2011, 16, 831–839. [Google Scholar] [CrossRef] [PubMed]
- Paananen, J.; Fortino, V. An Omics Perspective on Drug Target Discovery Platforms. Brief Bioinform. 2020, 21, 1937–1953. [Google Scholar] [CrossRef] [PubMed]
- Sharma, R.; Kaur, G.; Bansal, P.; Chawla, V.; Gupta, V. Bioinformatics Paradigms in Drug Discovery and Drug Development. Curr. Top. Med. Chem. 2023, 23, 579–588. [Google Scholar] [CrossRef] [PubMed]
- Schneider, P.; Walters, W.P.; Plowright, A.T.; Sieroka, N.; Listgarten, J.; Goodnow, R.A.; Fisher, J.; Jansen, J.M.; Duca, J.S.; Rush, T.S.; et al. Rethinking Drug Design in the Artificial Intelligence Era. Nat. Rev. Drug Discov. 2020, 19, 353–364. [Google Scholar] [CrossRef] [PubMed]
- Schneider, G.; Clark, D.E. Automated De Novo Drug Design: Are We Nearly There Yet? Angew. Chem. Int. Ed. 2019, 58, 10792–10803. [Google Scholar] [CrossRef] [PubMed]
- Hasan, M.R.; Alsaiari, A.A.; Fakhurji, B.Z.; Molla, M.H.R.; Asseri, A.H.; Sumon, M.A.A.; Park, M.N.; Ahammad, F.; Kim, B. Application of Mathematical Modeling and Computational Tools in the Modern Drug Design and Development Process. Molecules 2022, 27, 4169. [Google Scholar] [CrossRef] [PubMed]
- Liao, J.; Wang, Q.; Wu, F.; Huang, Z. In Silico Methods for Identification of Potential Active Sites of Therapeutic Targets. Molecules 2022, 27, 7103. [Google Scholar] [CrossRef] [PubMed]
- Rayevsky, A.V.; Poturai, A.S.; Kravets, I.O.; Pashenko, A.E.; Borisova, T.A.; Tolstanova, G.M.; Volochnyuk, D.M.; Borysko, P.O.; Vadzyuk, O.B.; Alieksieieva, D.O.; et al. In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes. Molecules 2022, 27, 5400. [Google Scholar] [CrossRef] [PubMed]
- Lam, H.Y.I.; Guan, J.S.; Mu, Y. In Silico Repurposed Drugs against Monkeypox Virus. Molecules 2022, 27, 5277. [Google Scholar] [CrossRef] [PubMed]
- Yin, Z.; Liu, S.; Yang, X.; Chen, M.; Du, J.; Liu, H.; Yang, L. LSD1-Based Reversible Inhibitors Virtual Screening and Binding Mechanism Computational Study. Molecules 2023, 28, 5315. [Google Scholar] [CrossRef] [PubMed]
- Chen, J.Z.; Church, W.B.; Bastard, K.; Duff, A.P.; Balle, T. Binding and Dynamics Demonstrate the Destabilization of Ligand Binding for the S688Y Mutation in the NMDA Receptor GluN1 Subunit. Molecules 2023, 28, 4108. [Google Scholar] [CrossRef] [PubMed]
- Li, Z.; Huang, X.; Shi, Y.; Zou, X.; Li, Z.; Dai, Z. Identification of MiRNA–Disease Associations Based on Information of Multi-Module and Meta-Path. Molecules 2022, 27, 4443. [Google Scholar] [CrossRef] [PubMed]
- Zhang, H.; Saravanan, K.M.; Zhang, J.Z.H. DeepBindGCN: Integrating Molecular Vector Representation with Graph Convolutional Neural Networks for Protein–Ligand Interaction Prediction. Molecules 2023, 28, 4691. [Google Scholar] [CrossRef] [PubMed]
- Liu, J.; Peng, D.; Li, J.; Dai, Z.; Zou, X.; Li, Z. Identification of Potential Parkinson’s Disease Drugs Based on Multi-Source Data Fusion and Convolutional Neural Network. Molecules 2022, 27, 4780. [Google Scholar] [CrossRef] [PubMed]
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Gu, R.; Wu, F.; Huang, Z. Role of Computer-Aided Drug Design in Drug Development. Molecules 2023, 28, 7160. https://doi.org/10.3390/molecules28207160
Gu R, Wu F, Huang Z. Role of Computer-Aided Drug Design in Drug Development. Molecules. 2023; 28(20):7160. https://doi.org/10.3390/molecules28207160
Chicago/Turabian StyleGu, Ruoxu, Fengxu Wu, and Zunnan Huang. 2023. "Role of Computer-Aided Drug Design in Drug Development" Molecules 28, no. 20: 7160. https://doi.org/10.3390/molecules28207160