3D-QSAR 与分子对接：解锁二芳基吡唑 - 苯磺酰胺衍生物的奥秘，助力 hCAII 靶向药物研发 《Computational Biology and Chemistry》：3D-QSAR modeling with selection of local reactive descriptors (LRD) and molecular docking studies on ...

该研究首次将3D-QSAR与机器学习结合应用于ERα配体筛选，突破了传统2D模型的局限性。 MLP模型对分子空间特征的捕捉能力，为EDCs的高通量筛查提供了新范式。

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) ...

This workflow combines two rigorous computational approaches: 3D-quantitative structure activity relationships (3D-QSAR) with shape and electrostatic descriptors2, and free energy perturbation (FEP) ...

Molecular similarity based on 3D shape comparison has become the industry standard over the past decade because it is one of the most accurate predictors of shared bioactivity. The technology ...