Lina Dong,Yulin Li,Dandan Liu,Ye Ji,Bo Hu,Shuai Shi,Fangyan Zhang,Junjie Hu,Kun Qian,Xianmin Jin,Binju Wang, Prediction of Protein-Ligand Binding Affinity by a Hybrid Quantum-Classical Deep Learning Algorithm,ADVANCED QUANTUM TECHNOLOGIES,2023,https://doi.org/10.1002/qute.202300107 3区...
[论文精读][基于点云的蛋白-配体亲和力]A Point Cloud-Based Deep Learning Strategy for Protein-Ligand Binding Affinity Prediction 回到顶部 我需要的信息 代码,论文 不考虑共价键,每个点包括了六种原子信息,包括xyz坐标,范德华半径,原子重量以及来源(1是蛋白质,-1是配体)。原子坐标被标准化,其它参数也被标准化...
4. Methods Used to Investigate Protein–Ligand Binding Affinity 4.1. Experimental Methods 4.2. Theoretical/Computational Methods 5. Conclusions Abstract 分子识别是生物大分子与其他生物大分子或各种小分子以高特异性和亲和力形成特定复合物的过程,构成了生物体内所有过程的基础。蛋白质是一类重要的生物大分子,通过与...
www.nature.com/scientificreports OPEN received: 19 December 2016 accepted: 27 January 2017 Published: 03 March 2017 Protein-ligand binding affinity determination by the waterLOGSY method: An optimised approach considering ligand rebinding Renjie Huang1, Arnaud Bonnichon2,3, Timothy D. W....
A large number of studies have investigated whether DT interacts through dichotomies, yet the strength of the interaction between ligand and protein can be imagined as a continuous value of binding affinity.At present, many methods have been proposed to predict this value, most of which need to ...
Three popular protein-ligand binding affinity benchmarks, namely CASF-2007, CASF-2013, and CASF-2016, are employed to validate the accuracy, robustness, and reliability of the present AGL model. Numerical results indicate that the proposed AGL method outperforms the other state-of-the-art ...
the heterophily in the protein-ligand complex graph. The second part is the pooling block, which is described in [2] and includes the pairwise interactive pooling (PiPool) for leveraging long-range interactions and the output pooling layer for predicting the protein-ligand binding affinity. ...
2.1.1Kinetics of protein-ligand binding It explains the rate of association of the two moieties hence kinetics of interaction shows binding affinity of the ligand (L) to protein (P)[10]. (1)P+Lk f⇌k rPL Where, PL is protein-ligand complex, kfis forward binding reaction i.e. ...
In an ideal scenario, the ML model learns the patterns characterizing the features which drive the protein-ligand interactions, capturing the physical and chemical properties of a protein and of a ligand that determine the mutual binding affinity. Yet, as we show next, multiple state-of-the-art...
#"unpaired buried polar groups at the protein-ligand interface are strongly adverse to binding." #5+-2.5kJ/mol for the contribution from individual hydrogen bonds to the binding affinity. #"the consistency of values derived from different proteins suggests some degree of additivity in the hydrogen...