New perspectives in cancer drug development: computational advances with an eye to design,RSC Medicinal Chemistry

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New perspectives in cancer drug development: computational advances with an eye to design
RSC Medicinal Chemistry ( IF 4.1 ) Pub Date : 2021-07-07 , DOI: 10.1039/d1md00192b
Matteo Castelli ₁ , Stefano A Serapian ₁ , Filippo Marchetti ₁ , Alice Triveri ₁ , Valentina Pirota ₁ , Luca Torielli ₂ , Simona Collina ₂ , Filippo Doria ₁ , Mauro Freccero ₁ , Giorgio Colombo ₁

Affiliation

Computational chemistry has come of age in drug discovery. Indeed, most pharmaceutical development programs rely on computer-based data and results at some point. Herein, we discuss recent applications of advanced simulation techniques to difficult challenges in drug discovery. These entail the characterization of allosteric mechanisms and the identification of allosteric sites or cryptic pockets determined by protein motions, which are not immediately evident in the experimental structure of the target; the study of ligand binding mechanisms and their kinetic profiles; and the evaluation of drug–target affinities. We analyze different approaches to tackle challenging and emerging biological targets. Finally, we discuss the possible perspectives of future application of computation in drug discovery.

中文翻译：

癌症药物开发的新视角：着眼于设计的计算进步

计算化学在药物发现领域已经成熟。事实上，大多数药物开发项目在某些时候都依赖于基于计算机的数据和结果。在这里，我们讨论先进模拟技术在药物发现中的困难挑战的最新应用。这些需要表征变构机制以及识别由蛋白质运动决定的变构位点或隐秘袋，这些在靶标的实验结构中并不立即明显；配体结合机制及其动力学特征的研究；以及药物靶标亲和力的评估。我们分析了解决具有挑战性和新兴生物目标的不同方法。最后，我们讨论了计算在药物发现中的未来应用的可能前景。

更新日期：2021-07-16

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