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RESEARCH PAPER · Methods in molecular biology · 2021

Ultrahigh Throughput Protein–Ligand Docking with Deep Learning

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Ultrahigh Throughput Protein–Ligand Docking with Deep LearningOriginalAccelerating COVID-19 Drug Discovery with High-Performance Computing4Pharmacophore-Based Screening, Molecular Docking, and Dynamic Simulation of Fungal Metabolites as Inhibitors of Multi-Targets in Neurodegenerative Disorders41The discovery of subunit-selective GluN1/GluN2B NMDAR antagonist via pharmacophere-based virtual screening1In-vitro enzyme inhibition, kinetics, molecular docking and dynamics simulation approaches to decoding the mechanism of Ficus virens in cholinesterase inhibition3Design, Synthesis, Computational Studies, and Evaluation of Triazole Acetamide Linked with Phenyl Piperazine Derivatives as Anticancer Agents Against Breast Cancer0Role of Saponins from Platycodon grandiflorum in Alzheimer’s Disease: DFT, Molecular Docking, and Simulation Studies in Key Enzymes2Artificial intelligence drives the identification and screening of novel antibiotics and antimicrobial peptides1

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  1. Accelerating COVID-19 Drug Discovery with High-Performance Computing

    Methods in molecular biology · 2023-09-13

    Alexander Heifetz

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  2. Pharmacophore-Based Screening, Molecular Docking, and Dynamic Simulation of Fungal Metabolites as Inhibitors of Multi-Targets in Neurodegenerative Disorders

    Biomolecules · 2023-11-04

    Danish Iqbal, Mohammed Alsaweed, Qazi Mohammad Sajid Jamal, Mohammad Rehan Asad, Syed Mohd Danish Rizvi, Moattar Raza Rizvi, Hind Muteb Albadrani, Munerah Hamed, Sadaf Jahan, Hadeel Alyenbaawi

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  3. The discovery of subunit-selective GluN1/GluN2B NMDAR antagonist via pharmacophere-based virtual screening

    Experimental Biology and Medicine · 2023-12-01

    Jialing Tang, Ju Jin, Zhihong Huang, Faliang An, Caiguo Huang, Wenli Jiang

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  4. In-vitro enzyme inhibition, kinetics, molecular docking and dynamics simulation approaches to decoding the mechanism of Ficus virens in cholinesterase inhibition

    Journal of Taibah University for Science · 2024-09-25

    Hind Muteb Albadrani, Mohammed Alsaweed, Qazi Mohammad Sajid Jamal, Sharifa M. Alasiry, Sadaf Jahan, Munerah Hamed, Mehnaz Kamal, Md Tabish Rehman, Danish Iqbal

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  5. Design, Synthesis, Computational Studies, and Evaluation of Triazole Acetamide Linked with Phenyl Piperazine Derivatives as Anticancer Agents Against Breast Cancer

    Polycyclic aromatic compounds · 2025-02-16

    Mira J. Vaishnani, Akhilesh Prajapati, Sabera Bijani, Sejal Shah, Mehnaz Kamal, Mohammed Alsaweed, Vicky D. Jain, Danish Iqbal

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  6. Role of Saponins from Platycodon grandiflorum in Alzheimer’s Disease: DFT, Molecular Docking, and Simulation Studies in Key Enzymes

    Molecules · 2025-04-17

    Ashaimaa Yehia Moussa, Abdullah R. Alanzi, Jinhai Luo, Jingwen Wang, Wai San Cheang, Baojun Xu

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  7. Artificial intelligence drives the identification and screening of novel antibiotics and antimicrobial peptides

    Briefings in Bioinformatics · 2026-03-01

    Qi Zhou, Lei Sun, Yanhong Ou, Haiyan Liu, Jingjie Gao, Renhui Dai, Yan Li, Guyue Cheng, Yanfei Tao, Yuanhu Pan, Lingli Huang

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