Research graph
References from Use of artificial intelligence for computer aided drug designing. Local targets link to admitted publications; unresolved targets remain external evidence.
TensorFlow: Large-Scale Machine Learning on Heterogeneous Distributed Systems
2016 · External reference
The power of quantum neural networks
10.1038/s43588-021-00084-1 · 2021 · External reference
Deep learning applications for predicting pharmacological properties of drugs and drug repurposing using transcriptomic data
10.1021/acs.molpharmaceut.6b00248 · 2016 · External reference
The process of structure-based drug design
10.1016/j.chembiol.2003.09.002 · 2003 · External reference
Quantum machine learning
10.1038/nature23474 · 2017 · External reference
Ligand docking and structure-based virtual screening in drug discovery
10.2174/156802607780906753 · 2007 · External reference
Variational quantum algorithms
10.1038/s42254-021-00348-9 · 2021 · External reference
The rise of deep learning in drug discovery
10.1016/j.drudis.2018.01.039 · 2018 · External reference
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
10.1038/srep42717 · 2017 · External reference
The ChEMBL database in 2017
10.1093/nar/gkw1074 · 2017 · External reference
Deep learning in drug discovery
10.1002/minf.201501008 · 2016 · External reference
Ligand efficiency: a useful metric for lead selection
10.1016/s1359-6446(04)03069-7 · 2004 · External reference
The many roles of computation in drug discovery
10.1126/science.1096361 · 2004 · External reference
Highly accurate protein structure prediction with AlphaFold
10.1038/s41586-021-03819-2 · 2021 · External reference
druGAN: an advanced generative adversarial autoencoder model for de novo generation of new molecules with desired molecular properties in silico
10.1021/acs.molpharmaceut.7b00346 · 2017 · External reference
Sequence-level knowledge distillation
10.18653/v1/d16-1139 · 2016 · External reference
Unresolved reference
2007 · External reference
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
10.1016/s0169-409x(00)00129-0 · 2001 · External reference
Japanese guidelines for adult asthma 2020
10.1016/j.alit.2020.08.001 · 2020 · External reference
Molecular de-novo design through deep reinforcement learning
10.1186/s13321-017-0235-x · 2017 · External reference
PyTorch: An imperative style, high-performance deep learning library
2019 · External reference
Computational approaches to drug discovery
2003 · External reference
Automating drug discovery
10.1038/nrd.2017.232 · 2018 · External reference
Prospects for artificial intelligence in drug discovery
2018 · External reference
Planning chemical syntheses with deep neural networks and symbolic AI
10.1038/nature25978 · 2018 · 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
Applications of machine learning in drug discovery and development
10.1038/s41573-019-0024-5 · 2019 · External reference
A universal training algorithm for quantum deep learning
2019 · External reference
AtomNet: A deep convolutional neural network for bioactivity prediction in structure-based drug discovery
2015 · External reference
MoleculeNet: a benchmark for molecular machine learning
10.1039/c7sc02664a · 2018 · External reference
Task representations in neural networks trained to perform many cognitive tasks
10.1038/s41593-018-0310-2 · 2019 · External reference
The effect of non-invasive brain stimulation on the downregulation of negative emotions: A meta-analysis
10.3390/brainsci12081107 · 2022 · External reference
Deep learning enables rapid identification of potent DDR1 kinase inhibitors
10.1038/s41587-019-0224-x · 2019 · External reference
AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
10.1002/jcc.21334 · ExternalCitation · doi-reference
Deep learning in drug discovery
10.1002/minf.201501008 · ExternalCitation · doi-reference
Japanese guidelines for adult asthma 2020
10.1016/j.alit.2020.08.001 · ExternalCitation · doi-reference
The process of structure-based drug design
10.1016/j.chembiol.2003.09.002 · ExternalCitation · doi-reference
The rise of deep learning in drug discovery
10.1016/j.drudis.2018.01.039 · ExternalCitation · doi-reference
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
10.1016/s0169-409x(00)00129-0 · ExternalCitation · doi-reference
Ligand efficiency: a useful metric for lead selection
10.1016/s1359-6446(04)03069-7 · ExternalCitation · doi-reference
Deep learning applications for predicting pharmacological properties of drugs and drug repurposing using transcriptomic data
10.1021/acs.molpharmaceut.6b00248 · ExternalCitation · doi-reference
druGAN: an advanced generative adversarial autoencoder model for de novo generation of new molecules with desired molecular properties in silico
10.1021/acs.molpharmaceut.7b00346 · ExternalCitation · doi-reference
Quantum machine learning
10.1038/nature23474 · ExternalCitation · doi-reference
Planning chemical syntheses with deep neural networks and symbolic AI
10.1038/nature25978 · ExternalCitation · doi-reference
Automating drug discovery
10.1038/nrd.2017.232 · ExternalCitation · doi-reference
Applications of machine learning in drug discovery and development
10.1038/s41573-019-0024-5 · ExternalCitation · doi-reference
Highly accurate protein structure prediction with AlphaFold
10.1038/s41586-021-03819-2 · ExternalCitation · doi-reference
Deep learning enables rapid identification of potent DDR1 kinase inhibitors
10.1038/s41587-019-0224-x · ExternalCitation · doi-reference
Task representations in neural networks trained to perform many cognitive tasks
10.1038/s41593-018-0310-2 · ExternalCitation · doi-reference
Variational quantum algorithms
10.1038/s42254-021-00348-9 · ExternalCitation · doi-reference
The power of quantum neural networks
10.1038/s43588-021-00084-1 · ExternalCitation · doi-reference
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
10.1038/srep42717 · ExternalCitation · doi-reference
MoleculeNet: a benchmark for molecular machine learning
10.1039/c7sc02664a · ExternalCitation · doi-reference
The ChEMBL database in 2017
10.1093/nar/gkw1074 · ExternalCitation · doi-reference
The many roles of computation in drug discovery
10.1126/science.1096361 · ExternalCitation · doi-reference
Molecular de-novo design through deep reinforcement learning
10.1186/s13321-017-0235-x · ExternalCitation · doi-reference
Sequence-level knowledge distillation
10.18653/v1/d16-1139 · ExternalCitation · doi-reference
Ligand docking and structure-based virtual screening in drug discovery
10.2174/156802607780906753 · ExternalCitation · doi-reference
The effect of non-invasive brain stimulation on the downregulation of negative emotions: A meta-analysis
10.3390/brainsci12081107 · ExternalCitation · doi-reference
