In this paper, three QSAR methods were employed, viz. comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and hologram QSAR (HQSAR), to derive ...

为攻克乳腺癌治疗难题，研究人员开展苯并咪唑类小分子抑制 EGFR 的研究。 通过 3D-QSAR 虚拟筛选等技术，设计出新型衍生物，其中 1a 和 1i 表现优异，为乳腺癌靶向治疗提供新方向。 背景：乳腺癌是女性最常见的恶性肿瘤，酪氨酸激酶抑制剂被用于其治疗。

Google Beam is the new name for Project Starline, Google's effort to bring 3D depth and presence to video chat software. And next month, we're set to find out more about Google Beam-ready hardware ...

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 ...

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

用CoMFA和CoMSIA对PMH进行3D-QSAR研究，得到了具有良好预测能力的3D-QSAR模型。 根据等高线图的结果，在PMH中引入大体积基团和吸电子基团可以有效地提高活性。 基于对PMH的分子静电势的分析，在分子水平上解释了取代基对活性的影响。

In summary, our QSAR tool is able to create QSAR 3D models in an automated way, with a user-friendly, robust and freely available method of combining variable selection strategies and machine learning ...

Finally, a series of new dipeptide-alkylated nitrogen-mustard compounds were redesigned using the 3D-QSAR model; docking experiments were carried out on several compounds with the highest activity ...

Our 3D-QSAR model incorporates and visualizes the common important structural characteristics of a series of active compounds. The contour plots of the electrostatic field coefficients of the small ...

A 3D-QSAR study of series of 3- (pyridin-2-yl)benzenesulfonamide derivatives was made by Xie et al. 17 based on CoMFA and CoMSIA models, which were then used to successfully design new derivatives ...