※ 引述《GETpoint (擲雷爆卦)》之銘言：
: 論文出處：
: https://www.biorxiv.org/content/10.1101/2021.06.25.449609v1.full
: Drug repurposing based on a Quantum-Inspired method versus classical
: fingerprinting uncovers potential antivirals against SARS-CoV-2 including
: vitamin B12
: Remdesivir (RDV) 是目前唯一獲準用於人類使用的抗 SARS-CoV-2 抗病毒藥物。
: 通過模型演算後，發現 GS-6620 是兩種模型預測的最佳化合物，但 QUBO 模型預測
: BMS-986094 位居第二。Tanimoto 模型預測了不同形式的鈷胺素，也稱為維生素 B12。
: The COVID-19 pandemic has accelerated the need to identify new therapeutics
: at pace, including through drug repurposing. We employed a Quadratic
: Unbounded Binary Optimization (QUBO) model, to search for compounds similar
: to Remdesivir (RDV), the only antiviral against SARS-CoV-2 currently approved
: for human use, using a quantum-inspired device. We modelled RDV and compounds
: present in the DrugBank database as graphs, established the optimal
: parameters in our algorithm and resolved the Maximum Weighted Independent Set
: problem within the conflict graph generated. We also employed a traditional
: Tanimoto fingerprint model. The two methods yielded different lists of
: compounds, with some overlap. While GS-6620 was the top compound predicted by
: both models, the QUBO model predicted BMS-986094 as second best. The Tanimoto
: model predicted different forms of cobalamin, also known as vitamin B12. We
: then determined the half maximal inhibitory concentration (IC50) values in
: cell culture models of SARS-CoV-2 infection and assessed cytotoxicity.
: Lastly, we demonstrated efficacy against several variants including
: SARS-CoV-2 Strain England 2 (England 02/2020/407073), B.1.1.7 (Alpha),
: B.1.351 (Beta) and B.1.617.2 (Delta). Our data reveal that BMS-986094 and
: different forms of vitamin B12 are effective at inhibiting replication of all
: these variants of SARS-CoV-2. While BMS-986094 can cause secondary effects in
: humans as established by phase II trials, these findings suggest that vitamin
: B12 deserves consideration as a SARS-CoV-2 antiviral, particularly given its
: extended use and lack of toxicity in humans, and its availability and
: affordability. Our screening method can be employed in future searches for
: novel pharmacologic inhibitors, thus providing an approach for accelerating
: drug deployment.
: 維基百科已有GS-6620和維生素 B12頁面
: GS-6620是一種核苷酸類的抗病毒藥物，被開發用於治療C型肝炎。儘管它在早期測試中顯
: 示出有效的抗病毒作用，但由於它在腸道中的吸收率低且效果不穩定（無法預測血液中的
: 濃度），未能成功製成口服劑。目前進行的研究主要針對其它疾病（如伊波拉出血熱）的
: 治療。
: 維生素B12一詞有兩種不同含義。一是廣義上指一組含鈷化合物即鈷胺素（cobalamins）
: ：氰鈷胺（cyanocobalamin，經氰化物提純而成的人工成品）、羥鈷胺（
: hydroxocobalamin，即維生素B12α）及維生素B12的兩種輔酶形式，甲鈷胺（
: methylcobalamin, MeB12）和5-去氧腺苷鈷胺素（5-deoxyadenosylcobalamin），又名腺
: 苷鈷胺（adenosylcobalamin, AdoB12）。二是更特定的含義，僅指以上各種形式中的一
: 種即氰鈷胺，是B12來自食物和營養補充的主要形式。
: BMS-986094藥物識別公開頁面
: https://www.wikidata.org/wiki/Q27263478
Molecular modelling這東西 10有中1其實就算高手了
而且現在如果只用分子模擬 必須要詳細算才能投到專門期刊
否則就要補生物實驗 至少要有個假病毒試驗才有資格說話
至於要進
臨床的話那就是很遙遠的事情了