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In Silico Pharmacology|January 12, 2026
Machine learning-guided discovery of mitogen-activated protein kinase 7 (MAPK7 inhibitors): integrating virtual screening, docking, and molecular dynamics simulationsChandni Hayat, Amar Ajmal, Nayab Gul, et al.
In Silico Pharmacology|December 30, 2025
Identifying potent ABCG2 inhibitors from the COCONUT database of natural compounds to overcome drug resistance in breast cancer: a comprehensive in silico study targeting ATP-binding cassette (ABC) transporter G2Pranabesh Mandal, Krishnendu Barik, Anil Kumar, et al.
In Silico Pharmacology|October 27, 2025
Network pharmacology, molecular docking, molecular dynamics, and ADMET analysis of Curcuma caesia phytoconstituents against rheumatoid arthritisAkshay Shamnewadi, Banappa S Unger, Partha Palit, et al.
In Silico Pharmacology|October 30, 2025
In silico and in vitro evaluation of N-heterocyclic derivatives as antimicrobials: ADMET analysis, SAR, and molecular dockingZakariae Abbaoui, Oussama Khibech, Ahlam Oulous, et al.
In Silico Pharmacology|October 20, 2025
Computational profiling and virtual screening of MEK inhibitors for triple-negative breast cancer therapyYa-Kun Zhang, Jian-Bo Tong, Rong Wang, et al.
In Silico Pharmacology|October 6, 2025
Computer-aided design process of possible antisickling agents using molecular docking, pharmacokinetic assessment, homology modeling, and molecular dynamic studies targeting Hba proteinStephen Ejeh, Habiba Asipita Otaru, Muhammad Tukur Ibrahim, et al.
In Silico Pharmacology|September 15, 2025
Therapeutic potential of Andrographis paniculata against Monkeypox virus targets-a computational insightRashmi Sahu, Rajan Mariappan, Awanish Kumar, et al.
In Silico Pharmacology|September 22, 2025
Targeting Acute Myeloid Leukemia with 1,2,4-triazolo[4,3-b]pyridazine derivatives: a molecular docking, dynamics, and ADMET approachVincent A Obakachi, Krishna K Govender, Penny P Govender
In Silico Pharmacology|September 15, 2025
Development of potent inhibitors against KRAS, its mutant G12R, allosteric and Switch-I/Switch-II siteVikas Yadav, Mohammad Kashif, Swati Sharma, et al.
In Silico Pharmacology|August 15, 2025
In-silico inquest reveal the efficacy of Usnea longissima ach. (A tropical Lichen) against ovarian cancerSoumyajit Das, Shivaleela Biradar, Rosni Jabin, et al.
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