Among methods employed in drug discovery, pharmacophore modelling, multi-dimensional quantitative structure activity relationships (such as, 4- and 3D-QSAR), Comparative Molecular Field Analysis ...

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College of Bee Science and Biomedicine, Fujian Agriculture and Forestry University, Fuzhou, Fujian 350002, P. R. China Key Laboratory of Biopesticide and Chemical Biology, Ministry of Education, ...

Enhanced transparency and exchange of information to put an end to bank secrecy and fight tax evasion and avoidance ...

虚拟筛选是药物发现的关键步骤，基于结构的虚拟筛选（SBVS）利用靶点 3D 结构预测化合物结合情况，传统方法存在局限性。ML 模型用于基于配体的虚拟筛选（LBVS），结合定量构效关系（QSAR）探索新候选药物。近年来，深度学习推动了深度 QSAR 发展，可更高效 ...