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Journal of Chemical Information and Modeling|June 27, 2023
Transformer-Based Molecular Generative Model for Antiviral Drug DesignJiashun Mao, Jianmin Wang, Amir Zeb, et al.
Frontiers in Cellular and Infection Microbiology|July 18, 2022
3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Dynamics Simulations for the Identification of Spleen Tyrosine Kinase InhibitorsVikas Kumar, Shraddha Parate, Danishuddin, et al.
Molecules (Basel, Switzerland)|November 25, 2018
Discovery of Non-Peptidic Compounds against Chagas Disease Applying Pharmacophore Guided Molecular Modelling ApproachesShailima Rampogu, Gihwan Lee, Ayoung Baek, et al.
Oncotargets and Therapy|March 30, 2026
Evaluation of New Coumarins for Anti-Cancer Activity in HL-60 Cell Line Supported by Molecular Docking, MD Simulation, and Binding Free Energy CalculationsNuzhat Humayun, Fazle Rabbi, Muhammad Sohail, et al.
Molecular Neurobiology|July 31, 2018
Ferulic Acid Rescues LPS-Induced Neurotoxicity via Modulation of the TLR4 Receptor in the Mouse HippocampusShafiq Ur Rehman, Tahir Ali, Sayed Ibrar Alam, et al.
Bioorganic Chemistry|September 19, 2025
Synthesis and biological evaluations of 1,3,4-thiadiazole derivatives as dual acting enzyme inhibitors to target inflammation and diabetesWaqas Ahmad, Basharat Ali, Bibi Hadiqa, et al.
Annals of Clinical Microbiology and Antimicrobials|April 4, 2018
Ginger (Zingiber officinale) phytochemicals-gingerenone-A and shogaol inhibit SaHPPK: molecular docking, molecular dynamics simulations and in vitro approachesShailima Rampogu, Ayoung Baek, Rajesh Goud Gajula, et al.
Briefings in Bioinformatics|July 13, 2022
De novo molecular design with deep molecular generative models for PPI inhibitorsJianmin Wang, Yanyi Chu, Jiashun Mao, et al.
Molecules (Basel, Switzerland)|August 6, 2020
In Silico Study Identified Methotrexate Analog as Potential Inhibitor of Drug Resistant Human Dihydrofolate Reductase for Cancer TherapeuticsRabia Mukhtar Rana, Shailima Rampogu, Noman Bin Abid, et al.
Scientific Reports|September 2, 2023
Structure based virtual screening and molecular simulation study of FDA-approved drugs to inhibit human HDAC6 and VISTA as dual cancer immunotherapyMuhammad Shahab, Haitham Al-Madhagi, Guojun Zheng, et al.
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