Sökresultat - "Structure-based virtual screening"

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  1. 1
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    Homology Modeling of Transporter Proteins

    Sylte, Ingebrigt, Gabrielsen, Mari, Kristiansen, Kurt

    Homology Modeling: Methods and Protocols. 03/24/2023. 2627:247-264

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  2. 2
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    Interaction-Based Inductive Bias in Graph Neural Networks: Enhancing Protein-Ligand Binding Affinity Predictions From 3D Structures

    Yang, Z., Zhong, W., Lv, Q., Dong, T., Chen, G., Chen, C.Y.

    IEEE Transactions on Pattern Analysis and Machine Intelligence IEEE Trans. Pattern Anal. Mach. Intell. Pattern Analysis and Machine Intelligence, IEEE Transactions on. 46(12):8191-8208 Dec, 2024

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  3. 3
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    Artificial Intelligence, Machine Learning, and Deep Learning in Real-Life Drug Design Cases

    Muller, Christophe, Rabal, Obdulia, Diaz Gonzalez, Constantino

    Artificial Intelligence in Drug Design. 11/04/2021. 2390:383-407

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  4. 4
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    AI-Enabled Ultra-large Virtual Screening Identifies Potential Inhibitors of Choline Acetyltransferase for Theranostic Purposes

    Baidya, Anurag T. K., Goswami, Abhinav Kumar, Das, Bhanuranjan, Darreh-Shori, Taher, Kumar, Rajnish

    ACS Chemical Neuroscience. 15(22):4156-4170

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  5. 5
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    Discovery of the Chlorinated and Ammoniated Derivatives of Vanillin as Potential Insecticidal Candidates Targeting V‑ATPase: Structure-Based Virtual Screening, Synthesis, and Bioassay

    Lv, Bo, Zhang, Xianxia, Wang, Yu, Wu, Wenjun, Li, Ding, Hu, Zhaonong

    Journal of Agricultural and Food Chemistry. 72(38):20872-20881

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  6. 6
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    Drug Target Identification Using Integrative Multi-omics Data Analysis and Deep Learning - A Breast Cancer Case Study

    Pooloo, Nabeelah, Ghoorah, Anisah Wahed, Mungloo-Dilmohamud, Zahra, Baichoo, Shakuntala

    Soft Computing and Its Engineering Applications : 6th International Conference, icSoftComp 2024, Bangkok, Thailand, December 10–12, 2024, Revised Selected Papers, Part I. 2430:348-362

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  7. 7
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    Multi-scale computational modeling to identify novel chemical scaffolds as trehalose-6-phosphate phosphatase inhibitors to combat Burkholderia pseudomallei

    Noor, Sara, Aljasir, Mohammad Abdullah, Bashir, Maryam, Khan, Kalsoom, Ahmad, Sajjad, Abideen, Syed Ainul, Khan, Saifullah, Siddique, Farhan, Ahmad, Hamza, Ghani, Khudija, Iqbal, Madiha, Irfan, Muhammad, Khan, Abbas, Wei, Dong-Qing

    In Silico Pharmacology. 13(1)

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  8. 8
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    Performing an In Silico Repurposing of Existing Drugs by Combining Virtual Screening and Molecular Dynamics Simulation

    Sohraby, Farzin, Bagheri, Milad, Aryapour, Hassan

    Computational Methods for Drug Repurposing. 12/14/2018. 1903:23-43

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  9. 9
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    Identification of Natural Inhibitors Targeting the NS3-Like Helicase Enzyme of Emerging Tick Alongshan Virus

    Roba M.S. Attar

    Journal of Pure and Applied Microbiology, Vol 19, Iss 1, Pp 438-452 (2025)

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  10. 10
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    Identification and Biological Evaluation of a Novel CLK4 Inhibitor Targeting Alternative Splicing in Pancreatic Cancer Using Structure‐Based Virtual Screening

    Chun‐Lin Yang, Yi‐Wen Wu, Huang‐Ju Tu, Yun‐Hsuan Yeh, Tony Eight Lin, Tzu‐Ying Sung, Mu‐Chun Li, Shih‐Chung Yen, Jui‐Hua Hsieh, Ming‐Chin Yu, Sen‐Yung Hsieh, Hsing‐Pang Hsieh, Shiow‐Lin Pan, Kai‐Cheng Hsu

    Advanced Science, Vol 12, Iss 19, Pp n/a-n/a (2025)

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  11. 11
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    Discovery of a Novel and Potent Dual-Targeting Inhibitor of ATM and HDAC2 Through Structure-Based Virtual Screening for the Treatment of Testicular Cancer

    Ruan Y, Guan L, Wang Y, Geng Y, Wang X, Niu MM, Yang L, Xu C, Xu Z

    Drug Design, Development and Therapy, Vol Volume 18, Pp 5283-5297 (2024)

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  12. 12
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    Improving docking and virtual screening performance using AlphaFold2 multi-state modeling for kinases

    Jinung Song, Junsu Ha, Juyong Lee, Junsu Ko, Woong-Hee Shin

    Scientific Reports, Vol 14, Iss 1, Pp 1-13 (2024)

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  13. 13
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    Discovery of (5-(Benzylthio)-4-(3-(trifluoromethyl)phenyl)‑4H‑1,2,4-triazol-3-yl) Methanols as Potent Phytoene Desaturase Inhibitors through Virtual Screening and Structure Optimization

    Zhang, Di, Zhou, Nuo, Yang, Li-Jun, Yu, Zhi-Lei, Ma, De-Jun, Wang, Da-Wei, Li, Yong-Hong, Liu, Bin, Wang, Bai-Fan, Xu, Han, Xi, Zhen

    Journal of Agricultural and Food Chemistry. 70(33):10144-10157

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  14. 14
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    Virtual High-Throughput Screening for Matrix Metalloproteinase Inhibitors

    Choi, Jun Yong, Fuerst, Rita

    Matrix Metalloproteases: Methods and Protocols. 03/16/2017. 1579:259-271

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  15. 15
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    Inferring molecular inhibition potency with AlphaFold predicted structures

    Oliveira, Pedro F., Guedes, Rita C., Falcao, Andre O.

    Scientific Reports. 14(1)

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  16. 16
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    Comprehensive machine learning boosts structure-based virtual screening for PARP1 inhibitors

    Caba, Klaudia, Tran-Nguyen, Viet-Khoa, Rahman, Taufiq, Ballester, Pedro J.

    Journal of Cheminformatics. 16(1)

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  17. 17
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    A combination of virtual screening, molecular dynamics simulation, MM/PBSA, ADMET, and DFT calculations to identify a potential DPP4 inhibitor

    Zare, Fateme, Ataollahi, Elaheh, Mardaneh, Pegah, Sakhteman, Amirhossein, Keshavarz, Valiollah, Solhjoo, Aida, Emami, Leila

    Scientific Reports. 14(1)

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  18. 18
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    Structure-based design, synthesis and biological evaluation of a novel d-amino acid-containing peptide inhibitor by blocking the RAD51-BRCA2 interaction for the treatment of kidney cancer

    Wang, Jianjun, Guan, Lixia, Wang, Jun, Yin, Shengnan, Gao, Junyi, Zhang, Yan, Niu, Miao-Miao, Li, Jindong, Li, Ying

    In European Journal of Medicinal Chemistry 5 April 2025 287

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  19. 19
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    Discovery of highly potent and novel LSD1 inhibitors for the treatment of acute myeloid leukemia: structure-based virtual screening, molecular dynamics simulation, and biological evaluation

    Ye Hong, Yuting Wang, Ziyi Hao, Xingxia Zhang, Yejun Si, Guoqiang Lin, Shurong Zhang, Miao-Miao Niu, Xiaotian Yang, Yanming Zhang

    Frontiers in Pharmacology, Vol 16 (2025)

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  20. 20
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    Discovery of novel and highly potent small molecule inhibitors targeting FLT3-ITD for the treatment of acute myeloid leukemia using structure-based virtual screening and biological evaluation

    Kun Shi, Ye Hong, Huajing Liu, Xiaotian Yang, Fengzhen Wang, Yanming Zhang

    Frontiers in Pharmacology, Vol 16 (2025)

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