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Perspectives

What has virtual screening ever done for drug discovery?

Pages 841-851 | Published online: 16 Jul 2008

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B. Sepehri, R. Ghavami, F. Mahmoudi, M. Irani, R. Ahmadi & D. Moradi. (2022) Identifying SARS-CoV-2 main protease inhibitors by applying the computer screening of a large database of molecules. SAR and QSAR in Environmental Research 33:5, pages 341-356.
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Mukhtar Oluwaseun Idris, Abeeb Abiodun Yekeen, Oluwaseun Suleiman Alakanse & Olanrewaju Ayodeji Durojaye. (2021) Computer-aided screening for potential TMPRSS2 inhibitors: a combination of pharmacophore modeling, molecular docking and molecular dynamics simulation approaches. Journal of Biomolecular Structure and Dynamics 39:15, pages 5638-5656.
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Shafi Mahmud, Ekhtiar Rahman, Zulkar Nain, Mutasim Billah, Sumon Karmakar, Sumon Chandro Mohanto, Gobindo Kumar Paul, Al Amin, Uzzal Kumar Acharjee & Md. Abu Saleh. (2021) Computational discovery of plant-based inhibitors against human carbonic anhydrase IX and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics 39:8, pages 2754-2770.
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Zinat Farhadi, Tayebeh Farhadi & Seyed MohammadReza Hashemian. (2020) Virtual screening for potential inhibitors of β(1,3)-D-glucan synthase as drug candidates against fungal cell wall. Journal of Drug Assessment 9:1, pages 52-59.
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Rakesh Kumar, Dhananjay Jade & Dinesh Gupta. (2019) A novel identification approach for discovery of 5-HydroxyTriptamine 2A antagonists: combination of 2D/3D similarity screening, molecular docking and molecular dynamics. Journal of Biomolecular Structure and Dynamics 37:4, pages 931-943.
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José L Medina-Franco, Karina Martinez-Mayorga & Nathalie Meurice. (2014) Balancing novelty with confined chemical space in modern drug discovery. Expert Opinion on Drug Discovery 9:2, pages 151-165.
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David Lagorce, Bruno O Villoutreix & Maria A Miteva. (2011) Three-dimensional structure generators of drug-like compounds: DG-AMMOS, an open-source package. Expert Opinion on Drug Discovery 6:3, pages 339-351.
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Andreas Bender. (2010) How similar are those molecules after all? Use two descriptors and you will have three different answers. Expert Opinion on Drug Discovery 5:12, pages 1141-1151.
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Solène Grosdidier & Juan Fernández-Recio. (2009) Docking and scoring: applications to drug discovery in the interactomics era. Expert Opinion on Drug Discovery 4:6, pages 673-686.
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