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De Novo Design of Cyclic Peptide Binders Based on Fragment Docking and Assembling

基于片段对接和组装的从头设计环肽结合物的方法

Changsheng Zhang,Fanhao Wang,Tiantian Zhang et al.

Journal of chemical information and modeling. 2025 Apr 14. DOI:10.1021/acs.jcim.5c00088

Mechanistic Insights into the Nonenzymatic Biosynthesis of Artemisinin and Related Natural Products: A Quantum Chemical Study

量子化学研究非酶法生物合成青蒿素及其它天然产物的机制见解

Maocai Yan,Xinfa Ding,Likun Zhao et al.

Journal of chemical information and modeling. 2025 Apr 13. DOI:10.1021/acs.jcim.5c00034

Exploring Metformin's Therapeutic Potential for Alzheimer's Disease: An In-Silico Perspective Using Well-Tempered Funnel Metadynamics

二甲双胍治疗阿尔茨海默病的潜力探索——使用温漏斗元动力学的计算机模拟研究

Sunandini Swain,Atanu K Metya

Journal of chemical information and modeling. 2025 Apr 13. DOI:10.1021/acs.jcim.5c00106

Machine Learning for Predicting the Drug-to-Antibody Ratio (DAR) in the Synthesis of Antibody-Drug Conjugates (ADCs)

机器学习在预测抗体偶联药物(ADC)合成中药品与抗体比例(DAR)方面的应用

Lorenzo Angiolini,Fabrizio Manetti,Ottavia Spiga et al.

Journal of chemical information and modeling. 2025 Apr 11. DOI:10.1021/acs.jcim.5c00037

Prediction of Umami Peptides Based on a Large Language Model of Proteins

基于蛋白质大型语言模型的鲜味肽预测

Yi He,Zhenglin Tian,Jingxian Zheng et al.

Journal of chemical information and modeling. 2025 Apr 11. DOI:10.1021/acs.jcim.4c02394

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