※ 引述《GETpoint (掷雷爆卦)》之铭言：
: 论文出处：
: 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) 是目前唯一获准用于人类使用的抗 SARS-CoV-2 抗病毒药物。
: 通过模型演算后，发现 GS-6620 是两种模型预测的最佳化合物，但 QUBO 模型预测
: BMS-986094 位居第二。Tanimoto 模型预测了不同形式的钴胺素，也称为维生素 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.
: 维基百科已有GS-6620和维生素 B12页面
: GS-6620是一种核苷酸类的抗病毒药物，被开发用于治疗C型肝炎。尽管它在早期测试中显
: 示出有效的抗病毒作用，但由于它在肠道中的吸收率低且效果不稳定（无法预测血液中的
: 浓度），未能成功制成口服剂。目前进行的研究主要针对其它疾病（如伊波拉出血热）的
: 治疗。
: 维生素B12一词有两种不同含义。一是广义上指一组含钴化合物即钴胺素（cobalamins）
: ：氰钴胺（cyanocobalamin，经氰化物提纯而成的人工成品）、羟钴胺（
: hydroxocobalamin，即维生素B12α）及维生素B12的两种辅酶形式，甲钴胺（
: methylcobalamin, MeB12）和5-去氧腺苷钴胺素（5-deoxyadenosylcobalamin），又名腺
: 苷钴胺（adenosylcobalamin, AdoB12）。二是更特定的含义，仅指以上各种形式中的一
: 种即氰钴胺，是B12来自食物和营养补充的主要形式。
: BMS-986094药物识别公开页面
: https://www.wikidata.org/wiki/Q27263478
Molecular modelling这东西 10有中1其实就算高手了
而且现在如果只用分子模拟 必须要详细算才能投到专门期刊
否则就要补生物实验 至少要有个假病毒试验才有资格说话
至于要进
临床的话那就是很遥远的事情了