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...
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...
Determination of protein-ligand binding affinity by NMR: observations from serum albumin model systems. Magn. Reson. Chem. 43, 463-470 (2005).Fielding L, Rutherford S, Fletcher D. Determination of protein-ligand binding affinity by NMR: observation from serum albumin model systems. Magn. Reson....
[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...
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....
Protein-ligand binding affinity prediction is a key element of computer-aided drug discovery. Most of the existing deep learning methods for protein-ligand binding affinity prediction utilize single models and suffer from low accuracy and generalization capability. In this paper, we train 13 deep lear...
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. ...
The BindingDB website supports a range of query types, including searches by chemical structure, substructure and similarity; protein sequence; ligand and protein names; affinity ranges and molecular weight. Data sets generated by BindingDB queries can be downloaded in the form of annotated SDfiles...
DeepTGIN: a novel hybrid multimodal approach using Transformers and graph isomorphism networks for protein-ligand binding affinity prediction conda create -n DeepTGIN poython=3.8 Data We use PDBBind2020 as our dataset,http://pdbbind.org.cn/ The code for data preprocessing is create_data.py Tr...