Drug Discovery

Drug discovery is the task of applying machine learning to discover new candidate drugs.

( Image credit: A Turing Test for Molecular Generators )

Papers

Recently Added Most Hyped Most Active Needs Verification Most Verified

Showing 1151–1200 of 1337 papers

Title	Date	Tasks	Status
Attention-guided Quality Assessment for Automated Cryo-EM Grid Screening	Jul 10, 2020	Cryogenic Electron Microscopy (cryo-EM)Decision Making	—Unverified
GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research	Jul 6, 2020	Drug DiscoveryGPU	—Unverified
Drug discovery with explainable artificial intelligence	Jul 1, 2020	Deep LearningDrug Discovery	—Unverified
Transferable Multi-level Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multi-task Learning	Jun 30, 2020	Drug DiscoveryFormation Energy	—Unverified
Deep Learning for Virtual Screening: Five Reasons to Use ROC Cost Functions	Jun 25, 2020	BenchmarkingDrug Discovery	—Unverified
A small molecule drug candidate targeting SARS-CoV-2 main protease	Jun 17, 2020	BlockingDrug Discovery	—Unverified
Meta-Learning GNN Initializations for Low-Resource Molecular Property Prediction	Jun 12, 2020	Drug DiscoveryFew-Shot Learning	—Unverified
Hybrid Attentional Memory Network for Computational drug repositioning	Jun 12, 2020	Collaborative FilteringDrug Discovery	—Unverified
Hierarchical, rotation-equivariant neural networks to select structural models of protein complexes	Jun 5, 2020	Drug Discovery	—Unverified
SAveRUNNER: a network-based algorithm for drug repurposing and its application to COVID-19	Jun 4, 2020	Drug Discovery	—Unverified
The prospects of quantum computing in computational molecular biology	May 26, 2020	Drug DiscoveryProtein Structure Prediction	—Unverified
Recent progress in molecular simulation methods for drug binding kinetics	May 24, 2020	Drug Discovery	—Unverified
Interpreting the Latent Space of GANs via Correlation Analysis for Controllable Concept Manipulation	May 23, 2020	Drug DiscoveryImage Generation	—Unverified
A Minimal-Input Multilayer Perceptron for Predicting Drug-Drug Interactions Without Knowledge of Drug Structure	May 20, 2020	Drug Discovery	—Unverified
The challenges of deploying artificial intelligence models in a rapidly evolving pandemic	May 19, 2020	COVID-19 DiagnosisDrug Discovery	—Unverified
Multi-View Graph Neural Networks for Molecular Property Prediction	May 17, 2020	Drug DiscoveryGraph Neural Network	—Unverified
Multi-View Self-Attention for Interpretable Drug-Target Interaction Prediction	May 1, 2020	BIG-bench Machine LearningDrug Discovery	CodeCode Available
Application of Information Spectrum Method on Small Molecules and Target Recognition	Apr 15, 2020	Drug DiscoveryMolecular Docking	—Unverified
Molecular docking and binding mode analysis of selected FDA approved drugs against COVID-19 selected key protein targets: An effort towards drug repurposing to identify the combination therapy to combat COVID-19	Apr 14, 2020	Drug DiscoveryMolecular Docking	—Unverified
DeepSIBA: Chemical Structure-based Inference of Biological Alterations	Apr 1, 2020	Drug Discovery	CodeCode Available
Application and Assessment of Deep Learning for the Generation of Potential NMDA Receptor Antagonists	Mar 31, 2020	Drug DesignDrug Discovery	—Unverified
Autonomous discovery in the chemical sciences part I: Progress	Mar 30, 2020	Drug Discovery	—Unverified
Towards Better Opioid Antagonists Using Deep Reinforcement Learning	Mar 26, 2020	Deep Reinforcement LearningDrug Discovery	—Unverified
Site2Vec: a reference frame invariant algorithm for vector embedding of protein-ligand binding sites	Mar 18, 2020	BenchmarkingDrug Discovery	—Unverified
COVID-19 Docking Server: A meta server for docking small molecules, peptides and antibodies against potential targets of COVID-19	Feb 29, 2020	Drug Discovery	—Unverified
Machine Learning Models to Predict Inhibition of the Bile Salt Export Pump	Feb 28, 2020	BIG-bench Machine LearningDrug Discovery	—Unverified
ParasNet: Fast Parasites Detection with Neural Networks	Feb 26, 2020	Deep LearningDrug Discovery	—Unverified
ChemGrapher: Optical Graph Recognition of Chemical Compounds by Deep Learning	Feb 23, 2020	ArticlesDeep Learning	CodeCode Available
Communication-Efficient Edge AI: Algorithms and Systems	Feb 22, 2020	Drug Discoveryimage-classification	—Unverified
DeepHE: Accurately Predicting Human Essential Genes based on Deep Learning	Feb 15, 2020	BIG-bench Machine LearningDeep Learning	—Unverified
AGATHA: Automatic Graph-mining And Transformer based Hypothesis generation Approach	Feb 13, 2020	Drug DiscoveryGraph Mining	CodeCode Available
Predicting drug properties with parameter-free machine learning: Pareto-Optimal Embedded Modeling (POEM)	Feb 11, 2020	BIG-bench Machine LearningDrug Discovery	—Unverified
Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery	Feb 10, 2020	Drug Discovery	—Unverified
A deep-learning view of chemical space designed to facilitate drug discovery	Feb 7, 2020	Design SynthesisDrug Discovery	—Unverified
A semi-supervised learning framework for quantitative structure-activity regression modelling	Jan 7, 2020	Drug Discoveryregression	—Unverified
Composing Molecules with Multiple Property Constraints	Jan 1, 2020	DiversityDrug Design	—Unverified
Explainable Deep Relational Networks for Predicting Compound-Protein Affinities and Contacts	Dec 29, 2019	BIG-bench Machine LearningDrug Discovery	—Unverified
TF3P: Three-dimensional Force Fields Fingerprint Learned by Deep Capsular Network	Dec 24, 2019	Drug Discovery	CodeCode Available
Black Box Recursive Translations for Molecular Optimization	Dec 21, 2019	Drug DiscoveryMolecular Graph Generation	—Unverified
Inference for Hit Enrichment Curves, with Applications to Drug Discovery	Dec 19, 2019	Drug Discovery	—Unverified
Graph-augmented Convolutional Networks on Drug-Drug Interactions Prediction	Dec 8, 2019	Drug DesignDrug Discovery	—Unverified
Drug-Target Indication Prediction by Integrating End-to-End Learning and Fingerprints	Dec 3, 2019	Deep LearningDrug Discovery	CodeCode Available
DeepAtom: A Framework for Protein-Ligand Binding Affinity Prediction	Dec 1, 2019	Drug DesignDrug Discovery	CodeCode Available
Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space	Nov 22, 2019	Drug Discovery	—Unverified
Chemical-protein Interaction Extraction via Gaussian Probability Distribution and External Biomedical Knowledge	Nov 21, 2019	Chemical-Protein Interaction ExtractionDrug Discovery	CodeCode Available
Three-dimensional cell culture model for hepatocytes opens a new avenue of real world research on liver	Nov 19, 2019	Cultural Vocal Bursts Intensity PredictionDrug Discovery	—Unverified
AMPL: A Data-Driven Modeling Pipeline for Drug Discovery	Nov 13, 2019	BIG-bench Machine LearningDrug Discovery	CodeCode Available
SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery	Nov 12, 2019	Drug DiscoveryLanguage Modeling	CodeCode Available
Combining human cell line transcriptome analysis and Bayesian inference to build trustworthy machine learning models for prediction of animal toxicity in drug development	Nov 12, 2019	Bayesian InferenceDrug Discovery	—Unverified
Turning genome-wide association study findings into opportunities for drug repositioning	Nov 11, 2019	Drug Discovery	—Unverified

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All datasets QM9 Tox21 BACE HIV dataset MUV ToxCast BBBP BindingDB clintox DAVIS-DTA KIBA LIT-PCBA(ALDH1)

Benchmark Results

#	Model	Metric	Claimed	Verified	Status
1	Molecular Graph Convolutions	Error ratio	2.59	—	Unverified
2	Gated Graph Sequence NN	Error ratio	1.36	—	Unverified
3	MPNNs	Error ratio	0.68	—	Unverified
4	DeepMoleNet	Error ratio	0.53	—	Unverified
5	DimeNet	Error ratio	0.44	—	Unverified
6	PaiNN	Error ratio	0.41	—	Unverified
7	DimeNet++	Error ratio	0.41	—	Unverified
8	ComENet	Error ratio	0.4	—	Unverified
9	SphereNet	Error ratio	0.39	—	Unverified
10	MXMNet	Error ratio	0.38	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	elEmBERT-V1	AUC	0.96	—	Unverified
2	TrimNet + Perforated Backpropagation	AUC	0.89	—	Unverified
3	SSVAE with multiple SMILES	AUC	0.87	—	Unverified
4	Ensemble predictor	AUC	0.86	—	Unverified
5	TrimNet	AUC	0.86	—	Unverified
6	GraphConv + dummy super node	AUC	0.85	—	Unverified
7	GraphConv	AUC	0.85	—	Unverified
8	SNN (SELU Network)	AUC	0.85	—	Unverified
9	ContextPred	AUC	0.78	—	Unverified
10	GIT-Mol(G+S)	AUC	0.76	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	TrimNet	AUC	0.88	—	Unverified
2	Ensemble locally constant network	AUC	0.87	—	Unverified
3	ProtoW-L2	AUC	0.87	—	Unverified
4	elEmBERT-V1	AUC	0.86	—	Unverified
5	ContextPred	AUC	0.85	—	Unverified
6	GIT-Mol(G+S)	AUC	0.81	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GraphConv + dummy super node + focal loss	AUC	0.85	—	Unverified
2	GraphConv	AUC	0.82	—	Unverified
3	TrimNet	AUC	0.8	—	Unverified
4	ContextPred	AUC	0.8	—	Unverified
5	RNN-DFS	AUC	0.63	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	TrimNet	AUC	0.85	—	Unverified
2	GraphConv + dummy super node	AUC	0.85	—	Unverified
3	GraphConv	AUC	0.84	—	Unverified
4	ContextPred	AUC	0.81	—	Unverified
5	RNN-DFS	AUC	0.65	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	TrimNet	AUC	0.78	—	Unverified
2	GraphConv + dummy super node	AUC	0.77	—	Unverified
3	GraphConv	AUC	0.75	—	Unverified
4	GIT-Mol(G+S)	AUC	0.67	—	Unverified
5	ContextPred	AUC	0.66	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	ProtoW-L2	AUC	0.92	—	Unverified
2	elEmBERT-V1	AUC	0.91	—	Unverified
3	GIT-Mol(G+S)	AUC	0.74	—	Unverified
4	ContextPred	AUC	0.69	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	AttentionSiteDTI	AUC	0.97	—	Unverified
2	GLAM	AUC	0.95	—	Unverified
3	TransformerCPI	AUC	0.94	—	Unverified
4	DGraphDTA	AUC	0.92	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	BiLSTM	AUC	0.97	—	Unverified
2	TrimNet	AUC	0.95	—	Unverified
3	GIT-Mol(G+S)	AUC	0.88	—	Unverified
4	ContextPred	AUC	0.73	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	SMT-DTA	CI	0.89	—	Unverified
2	DeepPurpose	CI	0.88	—	Unverified
3	DeepDTA	CI	0.87	—	Unverified
4	GraphDTA	CI	0.86	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	SMT-DTA	CI	0.89	—	Unverified
2	DeepPurpose	CI	0.87	—	Unverified
3	DeepDTA	CI	0.86	—	Unverified
4	GraphDTA	CI	0.86	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	EGT+TGT-At-DP	AUC	0.81	—	Unverified
2	GLAM	AUC	0.76	—	Unverified
3	TransformerCPI	AUC	0.69	—	Unverified
4	DGraphDTA	AUC	0.68	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	EGT+TGT-At-DP	AUC	0.75	—	Unverified
2	GLAM	AUC	0.71	—	Unverified
3	TransformerCPI	AUC	0.65	—	Unverified
4	DGraphDTA	AUC	0.63	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	EGT+TGT-At-DP	AUC	0.74	—	Unverified
2	GLAM	AUC	0.73	—	Unverified
3	TransformerCPI	AUC	0.68	—	Unverified
4	DGraphDTA	AUC	0.67	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	elEmBERT-V1	AUC	0.78	—	Unverified
2	Ensemble locally constant networks	AUC	0.69	—	Unverified
3	GIT-Mol(G+S)	AUC	0.63	—	Unverified
4	ContextPred	AUC	0.63	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	AUC	0.67	—	Unverified
2	TransformerCPI	AUC	0.62	—	Unverified
3	DGraphDTA	AUC	0.61	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	DeepDTA	Pearson Correlation	0.85	—	Unverified
2	DeepAffinity	Pearson Correlation	0.84	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GraphConv + dummy super node	AUC	0.87	—	Unverified
2	GraphConv	AUC	0.86	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	AUC	0.89	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	AUC	0.93	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	HierG2G	Diversity	0.19	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Multi-input Neural network with Attention	AUC	0.91	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	RMSE	0.59	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	RMSE	1.32	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	RMSE	0.6	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Ensemble locally constant networks	RMSE	1.22	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	HierG2G	Diversity	0.48	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	GLAM	AUC	0.74	—	Unverified