Research graph
References from MM-DRPNet: A multimodal dynamic radial partitioning network for enhanced protein–ligand binding affinity prediction. Local targets link to admitted publications; unresolved targets remain external evidence.
10.1126/science.1096361
10.1126/science.1096361 · External reference
10.1038/nrd1549
10.1038/nrd1549 · External reference
Molecular docking: a powerful approach for structure-based drug discovery
10.2174/157340911795677602 · 2011 · External reference
Advances and challenges in protein-ligand docking
10.3390/ijms11083016 · 2010 · External reference
10.1016/j.str.2009.02.010
10.1016/j.str.2009.02.010 · External reference
10.1038/nrd3139
10.1038/nrd3139 · External reference
Curvagn: curvature-based adaptive graph neural networks for predicting protein-ligand binding affinity
10.1186/s12859-023-05503-w · 2023 · External reference
10.1109/bibm52615.2021.9669576
10.1109/bibm52615.2021.9669576 · 2021 · External reference
Agl-score: algebraic graph learning score for protein–ligand binding scoring, ranking, docking, and screening
10.1021/acs.jcim.9b00334 · 2019 · External reference
Surface-based multimodal protein-ligand binding affinity prediction
2024 · External reference
Introduction: reactivity of nitrogen from the ground to the atmosphere
10.1021/acs.chemrev.0c00361 · 2020 · External reference
Large-scale assessment of binding free energy calculations in active drug discovery projects
10.1021/acs.jcim.0c00900 · 2020 · External reference
Unresolved reference
External reference
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
10.1007/s10822-013-9644-8 · 2013 · External reference
Autodock vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
10.1002/jcc.21334 · 2010 · External reference
10.1016/j.drudis.2016.11.001
10.1016/j.drudis.2016.11.001 · External reference
Free energy of ligand binding to protein: evaluation of the contribution of water molecules by computational methods
10.2174/0929867043363929 · 2004 · External reference
10.1021/acs.jcim.0c01060
10.1021/acs.jcim.0c01060 · External reference
10.1093/bib/bbv066
10.1093/bib/bbv066 · External reference
10.1021/acs.jproteome.6b00618
10.1021/acs.jproteome.6b00618 · External reference
10.1093/bioinformatics/bty593
10.1093/bioinformatics/bty593 · External reference
Gaussian interaction profile kernels for predicting drug–target interaction
10.1093/bioinformatics/btr500 · 2011 · External reference
10.1093/bioinformatics/btp433
10.1093/bioinformatics/btp433 · External reference
Optimizing fragment and scaffold docking by use of molecular interaction fingerprints
10.1021/ci600342e · 2007 · External reference
Structural interaction fingerprint (sift): a novel method for analyzing three-dimensional protein- ligand binding interactions
10.1021/jm030331x · 2004 · External reference
Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy
10.1021/jm0306430 · 2004 · External reference
10.1021/acs.molpharmaceut.5b00982
10.1021/acs.molpharmaceut.5b00982 · External reference
10.1101/2021.02.12.430858
10.1101/2021.02.12.430858 · External reference
10.1109/tpami.2021.3095381
10.1109/tpami.2021.3095381 · External reference
Unresolved reference
2019 · External reference
Long short-term memory
10.1162/neco.1997.9.8.1735 · 1997 · External reference
Unresolved reference
2015 · External reference
10.1038/s41592-019-0598-1
10.1038/s41592-019-0598-1 · External reference
10.1109/jbhi.2020.3022989
10.1109/jbhi.2020.3022989 · External reference
Unresolved reference
2017 · External reference
Biological structure and function emerge from scaling unsupervised learning to 250 million protein sequences
10.1073/pnas.2016239118 · 2021 · External reference
10.1109/access.2020.2974204
10.1109/access.2020.2974204 · External reference
10.1101/2023.09.17.558145
10.1101/2023.09.17.558145 · External reference
10.1093/bioinformatics/btaa921
10.1093/bioinformatics/btaa921 · External reference
Transformercpi: improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label smoothing
10.1093/bioinformatics/btaa524 · 2020 · External reference
Onionnet: a multiple-layer intermolecular-contact-based convolutional neural network for protein–ligand binding affinity prediction and binding pose classification
2019 · External reference
Development and evaluation of a deep learning model for protein–ligand binding affinity prediction
10.1093/bioinformatics/bty374 · 2018 · External reference
K deep: protein–ligand absolute binding affinity prediction via 3d-convolutional neural networks
10.1021/acs.jcim.7b00650 · 2018 · External reference
True accuracy of fast scoring functions to predict high-throughput screening data from docking poses: the simpler the better
10.1021/acs.jcim.1c00292 · 2021 · External reference
10.1021/acs.jcim.6b00740
10.1021/acs.jcim.6b00740 · External reference
Unresolved reference
External reference
The pdbbind database: collection of binding affinities for protein- ligand complexes with known three-dimensional structures
10.1021/jm030580l · 2004 · External reference
10.1021/acs.jcim.8b00312
10.1021/acs.jcim.8b00312 · External reference
Comparative assessment of scoring functions: the casf-2016 update
10.1021/acs.jcim.8b00545 · 2018 · External reference
10.1016/j.sbi.2021.01.009
10.1016/j.sbi.2021.01.009 · External reference
Dockingapp rf: a state-of-the-art novel scoring function for molecular docking in a user-friendly interface to autodock vina
10.3390/ijms21249548 · 2020 · External reference
10.1101/2024.07.17.603955
10.1101/2024.07.17.603955 · External reference
