编辑推荐： 为解决现有 Syk 抑制剂疗效和安全性不佳的问题，研究人员开展了将 QSAR 建模与强化学习相结合发现 Syk 抑制剂的研究。结果得到 139 个有潜力的候选分子，该研究为加速药物发现提供了通用框架，对罕见病治疗药物开发意义重大。

在技术方法方面，研究人员主要采用了QSAR建模和分子对接两种关键技术。QSAR建模通过蒙特卡洛优化方法，结合SMILES表示法和分子图描述符，构建了多个预测模型，并通过内部验证、外部验证和Y随机化等方法对模型进行验证。分子对接实验则利用AutoDock Vina软件，针对PDB ID为1SA0的蛋白进行对接分析 ...

Cancer continues to be a substantial global health issue. By customizing prevention, diagnosis, and treatment plans depending on individual patient genetic ...

QSAR (Quantitative Structure Activity Relationship) modeling gives a long name to a straightforward concept—namely, the use of molecular structure to predict toxicity.

Bioisostere replacement is a powerful and popular tool used to optimize the potency and selectivity of candidate molecules in drug discovery. Selecting the right bioisosteres to invest resources in ...

BAF-QSAR v1.1 provides estimates of the bioaccumulation factor (BAF) for generic fish species in lower, middle and upper trophic levels of aquatic food webs. The BAF predictions are considered generic ...