Concepedia

The prediction of RNA-small-molecule ligand binding affinity based on geometric deep learning

Wentao Xia, Chunjiang Sang, Kang Wang, Yan Wang, Tingting Sun, Xiaojun Xu

Computational Biology and Chemistry · 2025 · 36 citations · 33 references

Concepts

PharmacyBioinformaticsMedicinal ChemistryComputational ChemistryComputational Medicinal ChemistryDrug DiscoveryBinding Affinity PredictionComputational Drug DiscoveryLigand BindingMolecular DockingMolecular ModelingProtein-ligand InteractionsDrug - Target Binding Affinity PredictionLigand-based Binding PredictionLigand-target Binding PredictionProtein-ligand Binding ModelingStructure-based Binding Prediction

References

33

Deep Residual Learning for Image Recognition

Kaiming He, Xiangyu Zhang, Shaoqing Ren et al. · 2016 · 222.1K citations · Full text

Computing, Computer Science, Computer Vision +11

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +17

<i>K</i><sub>DEEP</sub>: Protein–Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks

José Jiménez-Luna, Miha Škalič, Gérard Martinez et al. · Journal of Chemical Information and Modeling · 2018 · 964 citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +17

Gaussian interaction profile kernels for predicting drug–target interaction

Twan van Laarhoven, Sander B. Nabuurs, Elena Marchiori · Bioinformatics · 2011 · 942 citations · Full text

Life Sciences, Bioinformatics, Pharmacology +17

Deciphering interaction fingerprints from protein molecular surfaces using geometric deep learning

Pablo Gaínza, Freyr Sverrisson, Federico Monti et al. · Nature Methods · 2019 · 840 citations · Full text

Pharmacy, Biochemistry, Bioinformatics +12