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 1051–1100 of 1337 papers

Title	Date	Tasks	Status
Differentiable Scaffolding Tree for Molecule Optimization	Sep 29, 2021	Combinatorial OptimizationDrug Discovery	—Unverified
Generating Realistic 3D Molecules with an Equivariant Conditional Likelihood Model	Sep 29, 2021	3D geometryDrug Discovery	—Unverified
Generating Antimicrobial Peptides from Latent Secondary Structure Space	Sep 29, 2021	Drug Discovery	—Unverified
G^3: Representation Learning and Generation for Geometric Graphs	Sep 29, 2021	Drug DiscoveryMolecular Property Prediction	—Unverified
Trading Coverage for Precision: Conformal Prediction with Limited False Discoveries	Sep 29, 2021	Computational chemistryConformal Prediction	—Unverified
Regression modeling on DNA encoded libraries	Sep 24, 2021	Drug DiscoveryGraph Neural Network	—Unverified
Stacked Ensemble Machine Learning for Range-Separation Parameters	Sep 24, 2021	DiversityDrug Discovery	CodeCode Available
Multi-task Learning with Domain Knowledge for Molecular Property Prediction	Sep 24, 2021	Drug DiscoveryMolecular Property Prediction	—Unverified
Improving Hit-finding: Multilabel Neural Architecture with DEL	Sep 24, 2021	Drug Discovery	—Unverified
Scalable Bayesian Optimization Accelerates Process Optimization of Penicillin Production	Sep 24, 2021	Bayesian OptimizationDrug Discovery	CodeCode Available
Optimal Decision Making in High-Throughput Virtual Screening Pipelines	Sep 23, 2021	Decision MakingDrug Discovery	—Unverified
Improved antibody structure prediction by deep learning of side chain conformations	Sep 22, 2021	Deep LearningDrug Discovery	CodeCode Available
Differentiable Scaffolding Tree for Molecular Optimization	Sep 22, 2021	Combinatorial OptimizationDrug Discovery	—Unverified
An Interpretable Framework for Drug-Target Interaction with Gated Cross Attention	Sep 17, 2021	Drug DiscoveryPrediction	—Unverified
The Neural Metric Factorization for Computational Drug Repositioning	Sep 16, 2021	Common Sense ReasoningDrug Discovery	—Unverified
Scaffold-Induced Molecular Graph (SIMG): Effective Graph Sampling Methods for High-Throughput Computational Drug Discovery	Sep 10, 2021	Drug DiscoveryGraph Sampling	—Unverified
Characterizing interdisciplinarity in drug research: a translational science perspective	Sep 4, 2021	Drug Discovery	—Unverified
Ligand-induced protein dynamics differences correlate with protein-ligand binding affinities: An unsupervised deep learning approach	Sep 3, 2021	Dimensionality ReductionDrug Discovery	—Unverified
Hybrid quantum-classical machine learning for generative chemistry and drug design	Aug 26, 2021	Drug DesignDrug Discovery	—Unverified
Neuromodulators in food ingredients: insights from network pharmacological evaluation of Ayurvedic herbs	Aug 22, 2021	Drug DiscoveryManagement	—Unverified
Network medicine in ovarian cancer: Topological properties to drug discovery	Aug 15, 2021	Drug Discovery	—Unverified
Deep2Lead: A distributed deep learning application for small molecule lead optimization	Aug 9, 2021	Drug Discovery	—Unverified
Geometric Deep Learning on Molecular Representations	Jul 26, 2021	Deep LearningDrug Discovery	—Unverified
FANCA: In-Silico deleterious mutation analysis for early prediction of leukemia	Jul 19, 2021	Drug Discovery	—Unverified
Machine Learning and Deep Learning Methods for Building Intelligent Systems in Medicine and Drug Discovery: A Comprehensive Survey	Jul 19, 2021	BIG-bench Machine LearningDeep Learning	—Unverified
Property-Aware Relation Networks for Few-Shot Molecular Property Prediction	Jul 16, 2021	Drug DiscoveryGraph Learning	—Unverified
Medical Imaging with Deep Learning for COVID- 19 Diagnosis: A Comprehensive Review	Jul 13, 2021	Computed Tomography (CT)COVID-19 Diagnosis	—Unverified
A Point Cloud-Based Deep Learning Strategy for Protein-Ligand Binding Affinity Prediction	Jul 9, 2021	Drug DiscoveryProtein-Ligand Affinity Prediction	—Unverified
DebiasedDTA: A Framework for Improving the Generalizability of Drug-Target Affinity Prediction Models	Jul 4, 2021	Drug DiscoveryEnsemble Learning	CodeCode Available
Toward Drug-Target Interaction Prediction via Ensemble Modeling and Transfer Learning	Jul 2, 2021	Deep LearningDrug Discovery	—Unverified
A critical look at the current train/test split in machine learning	Jun 8, 2021	Active LearningBenchmarking	—Unverified
Augmenting Molecular Deep Generative Models with Topological Data Analysis Representations	Jun 8, 2021	Drug DiscoveryTopological Data Analysis	—Unverified
Virtual Screening of Pharmaceutical Compounds with hERG Inhibitory Activity (Cardiotoxicity) using Ensemble Learning	Jun 5, 2021	BIG-bench Machine LearningDrug Discovery	—Unverified
MoleHD: Ultra-Low-Cost Drug Discovery using Hyperdimensional Computing	Jun 5, 2021	Drug DiscoveryMolecular Property Prediction	—Unverified
A Novel Framework Integrating AI Model and Enzymological Experiments Promotes Identification of SARS-CoV-2 3CL Protease Inhibitors and Activity-based Probe	May 29, 2021	Deep LearningDrug Discovery	—Unverified
DMInet: An Accurate and Highly Flexible Deep Learning Framework for Drug Membrane Interaction with Membrane Selectivity	May 27, 2021	Drug Discovery	—Unverified
A Knowledge Graph-Enhanced Tensor Factorisation Model for Discovering Drug Targets	May 20, 2021	BIG-bench Machine LearningDrug Discovery	—Unverified
A Graph Neural Network Approach for Product Relationship Prediction	May 12, 2021	Drug DiscoveryGraph Neural Network	—Unverified
Retro Drug Design: From Target Properties to Molecular Structures	May 11, 2021	Drug DesignDrug Discovery	—Unverified
MEGADOCK-GUI: a GUI-based complete cross-docking tool for exploring protein-protein interactions	May 8, 2021	Drug Discovery	—Unverified
Optimizing Area Under the Curve Measures via Matrix Factorization for Predicting Drug-Target Interaction with Multiple Similarities	May 1, 2021	Drug DiscoveryPrediction	CodeCode Available
Using the structural kinome to systematize kinase drug discovery	Apr 27, 2021	Drug DesignDrug Discovery	—Unverified
Genetic Constrained Graph Variational Autoencoder for COVID-19 Drug Discovery	Apr 23, 2021	Drug Discovery	—Unverified
High-dimensional near-optimal experiment design for drug discovery via Bayesian sparse sampling	Apr 23, 2021	Bayesian InferenceDrug Discovery	—Unverified
Drug Discovery Approaches using Quantum Machine Learning	Apr 1, 2021	BIG-bench Machine LearningDrug Discovery	—Unverified
Contrastive Learning of Single-Cell Phenotypic Representations for Treatment Classification	Mar 30, 2021	Action ClassificationClassification	—Unverified
Parallel Model Exploration for Tumor Treatment Simulations	Mar 25, 2021	Computational EfficiencyDrug Discovery	CodeCode Available
Knowledge-aware Contrastive Molecular Graph Learning	Mar 24, 2021	Contrastive LearningDrug Discovery	—Unverified
Using Molecular Embeddings in QSAR Modeling: Does it Make a Difference?	Mar 20, 2021	Drug DesignDrug Discovery	CodeCode Available
Computational and Experimental Characterization of NF023, A Candidate Anticancer Compound Inhibiting cIAP2/TRAF2 Assembly	Mar 19, 2021	ClusteringDrug 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