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Combining docking, molecular dynamics simulations, AD-MET pharmacokinetics properties, and MMGBSA calculations to create specialized protocols for running effective virtual screening campaigns on the autoimmune disorder and SARS-CoV-2 main protease.
Edache EI, Uzairu A, Mamza PA, Shallangwa GA, Yagin FH, Abdel Samee N, Mahmoud NF. Edache EI, et al. Among authors: abdel samee n. Front Mol Biosci. 2023 Sep 1;10:1254230. doi: 10.3389/fmolb.2023.1254230. eCollection 2023. Front Mol Biosci. 2023. PMID: 37771457 Free PMC article.
A pilot study on AI-driven approaches for classification of mental health disorders.
Dhariwal N, Sengupta N, Madiajagan M, Patro KK, Kumari PL, Abdel Samee N, Tadeusiewicz R, Pławiak P, Prakash AJ. Dhariwal N, et al. Among authors: abdel samee n. Front Hum Neurosci. 2024 Apr 10;18:1376338. doi: 10.3389/fnhum.2024.1376338. eCollection 2024. Front Hum Neurosci. 2024. PMID: 38660009 Free PMC article.