ml-3d-qsar模型揭示c-6位氟原子与c-7位哌嗪基团是影响抗体识别的关键结构特征。 在蜂蜜和水样检测中，加标回收率达92-107%，证实其复杂基质适用性。 该研究开创性地将人工智能与生物传感结合，不仅解决了FQs广谱检测难题，更为抗生素残留监测提供了普适性框架。

为解决理解配体与受体相互作用机制的问题，研究人员开展二芳基吡唑 - 苯磺酰胺衍生物与人类碳酸酐酶（hcaii）相互作用的研究。通过不同局部反应性描述符（lrds）构建 3d-qsar 模型，筛选出优质模型，明确结合位点，对药物设计意义重大。

Acta Pharmacologica Sinica - 3D-QSAR and 3D-QSSR studies of thieno[2,3-d]pyrimidin-4-yl hydrazone analogues as CDK4 inhibitors by CoMFA analysis Skip to main content Thank you for visiting nature.com.

3D QSAR studies have been carried out on a series of polyphenols for their antimalarial activity using CATALYST program. Hypothesis with three features namely hydrophobic (1), hydrogen bond donor (1) ...

Active learning FEP using 3D-QSAR for prioritizing bioisosteres in medicinal chemistry 27 February 2025 14:00-15:00, United Kingdom ... 3D-quantitative structure activity relationships (3D-QSAR) with ...

3D QSAR; SAR analysis; Understanding of scaffold diversity; Detection of common binding elements; FastROCS has already been recognized for its superior performance on the GPU having won the first ...