Computational methods in drug discovery

Scholarly Works

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• Ashraf, A.; Ahmed, A.; Juffer, A. H.; Carter, W. G. An In Vivo and In Silico Approach Reveals Possible Sodium Channel Nav1.2 Inhibitors from Ficus religiosa as a Novel Treatment for Epilepsy. Brain Sciences 2024, 14, 545. doi:10.3390/brainsci14060545
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• Rath, M.; Wellnitz, J.; Martin, H.-J.; Melo-Filho, C.; Hochuli, J. E.; Silva, G. M.; Beasley, J.-M.; Travis, M.; Sessions, Z. L.; Popov, K. I.; Zakharov, A. V.; Cherkasov, A.; Alves, V.; Muratov, E. N.; Tropsha, A. Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web Tool for Triaging Compounds with Undesired Pharmacokinetics Profiles. Journal of medicinal chemistry 2024, 67, 6508–6518. doi:10.1021/acs.jmedchem.3c02446
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