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 1001–1050 of 1337 papers

Title	Date	Tasks	Status
Accelerating drug discovery with Artificial: a whole-lab orchestration and scheduling system for self-driving labs	Apr 1, 2025	Decision MakingDrug Discovery	—Unverified
PharmacoMatch: Efficient 3D Pharmacophore Screening via Neural Subgraph Matching	Sep 10, 2024	Contrastive LearningDrug Discovery	—Unverified
Application of Information Spectrum Method on Small Molecules and Target Recognition	Apr 15, 2020	Drug DiscoveryMolecular Docking	—Unverified
Pharmacophore-Conditioned Diffusion Model for Ligand-Based De Novo Drug Design	May 15, 2025	Drug DesignDrug Discovery	—Unverified
Pharmacophore-guided de novo drug design with diffusion bridge	Dec 10, 2024	Drug DesignDrug Discovery	—Unverified
PharmAgents: Building a Virtual Pharma with Large Language Model Agents	Mar 28, 2025	Drug DiscoveryLanguage Modeling	—Unverified
Application of Graph Neural Networks and graph descriptors for graph classification	Nov 7, 2022	ClassificationDrug Discovery	—Unverified
PhenoProfiler: Advancing Phenotypic Learning for Image-based Drug Discovery	Feb 26, 2025	Drug DiscoveryRepresentation Learning	—Unverified
Phenotypic Profiling of High Throughput Imaging Screens with Generic Deep Convolutional Features	Mar 15, 2019	ClusteringDrug Discovery	—Unverified
Physical formula enhanced multi-task learning for pharmacokinetics prediction	Apr 16, 2024	Drug DiscoveryMulti-Task Learning	—Unverified
Application and Assessment of Deep Learning for the Generation of Potential NMDA Receptor Antagonists	Mar 31, 2020	Drug DesignDrug Discovery	—Unverified
Accelerating Discovery of Novel and Bioactive Ligands With Pharmacophore-Informed Generative Models	Jan 2, 2024	Drug Discovery	—Unverified
A Point Cloud-Based Deep Learning Strategy for Protein-Ligand Binding Affinity Prediction	Jul 9, 2021	Drug DiscoveryProtein-Ligand Affinity Prediction	—Unverified
PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling	May 23, 2024	Drug DesignDrug Discovery	—Unverified
Trustworthy Graph Neural Networks: Aspects, Methods and Trends	May 16, 2022	Drug DiscoveryEdge-computing	—Unverified
A photonic chip-based machine learning approach for the prediction of molecular properties	Mar 3, 2022	BIG-bench Machine LearningComputational chemistry	—Unverified
A Perspective on AI-Guided Molecular Simulations in VR: Exploring Strategies for Imitation Learning in Hyperdimensional Molecular Systems	Sep 11, 2024	Drug DesignDrug Discovery	—Unverified
POINT: a web-based platform for pharmacological investigation enhanced by multi-omics networks and knowledge graphs	Mar 10, 2025	Drug DiscoveryKnowledge Graphs	—Unverified
PopED lite: an optimal design software for preclinical pharmacokinetic and pharmacodynamic studies	May 25, 2015	Drug DiscoveryExperimental Design	—Unverified
Position Specific Scoring Is All You Need? Revisiting Protein Sequence Classification Tasks	Oct 16, 2024	AllDrug Discovery	—Unverified
PotentialNet for Molecular Property Prediction	Mar 12, 2018	ARCBIG-bench Machine Learning	—Unverified
Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks	Sep 17, 2018	Drug DiscoveryMulti-Task Learning	—Unverified
A Perspective for Adapting Generalist AI to Specialized Medical AI Applications and Their Challenges	Oct 28, 2024	Drug DiscoveryHallucination	—Unverified
A parameterised model for link prediction using node centrality and similarity measure based on graph embedding	Sep 11, 2023	Disease PredictionDrug Discovery	—Unverified
Predicting drug properties with parameter-free machine learning: Pareto-Optimal Embedded Modeling (POEM)	Feb 11, 2020	BIG-bench Machine LearningDrug Discovery	—Unverified
KGML-xDTD: A Knowledge Graph-based Machine Learning Framework for Drug Treatment Prediction and Mechanism Description	Nov 30, 2022	Drug Discovery	—Unverified
Predicting gene essentiality and drug response from perturbation screens in preclinical cancer models with LEAP: Layered Ensemble of Autoencoders and Predictors	Feb 21, 2025	Drug Discovery	—Unverified
Predicting Molecule-Target Interaction by Learning Biomedical Network and Molecule Representations	Feb 2, 2023	Drug DiscoveryGraph Neural Network	—Unverified
Predicting Nanoparticle Effects on Small Biomolecule Functionalities Using the Capability of Scikit-learn and PyTorch: A Case Study on Inhibitors of the DNA Damage-Inducible Transcript 3 (CHOP)	Apr 13, 2025	Drug Discovery	—Unverified
Weakly Supervised Learning of Single-Cell Feature Embeddings	Jun 1, 2018	Drug DiscoveryWeakly-supervised Learning	—Unverified
A Knowledge Graph-Enhanced Tensor Factorisation Model for Discovering Drug Targets	May 20, 2021	BIG-bench Machine LearningDrug Discovery	—Unverified
Predicting RNA-small molecule binding sites by 3D structure	Oct 29, 2023	Drug Discovery	—Unverified
An unbiased metric of antiproliferative drug effect in vitro	May 22, 2016	Drug Discovery	—Unverified
Antifragile and Robust Heteroscedastic Bayesian Optimisation	Sep 25, 2019	Bayesian OptimisationDecision Making	—Unverified
Prediction of Binding Affinity for ErbB Inhibitors Using Deep Neural Network Model with Morgan Fingerprints as Features	Jan 9, 2025	Drug Discovery	—Unverified
Turning genome-wide association study findings into opportunities for drug repositioning	Nov 11, 2019	Drug Discovery	—Unverified
Preferential Multi-Objective Bayesian Optimization for Drug Discovery	Mar 21, 2025	Bayesian OptimizationDrug Discovery	—Unverified
Pre-trained Molecular Language Models with Random Functional Group Masking	Nov 3, 2024	Computational chemistryDrug Discovery	—Unverified
Pre-Training on Large-Scale Generated Docking Conformations with HelixDock to Unlock the Potential of Protein-ligand Structure Prediction Models	Oct 21, 2023	CPUDrug Discovery	—Unverified
Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction	Jul 6, 2022	Drug DiscoveryMolecular Property Prediction	—Unverified
Pre-training with Fractional Denoising to Enhance Molecular Property Prediction	Jul 14, 2024	DenoisingDrug Discovery	—Unverified
Weighted Tanimoto Coefficient for 3D Molecule Structure Similarity Measurement	Jun 10, 2018	Drug Discovery	—Unverified
ProNet DB: A proteome-wise database for protein surface property representations and RNA-binding profiles	May 16, 2022	Drug Discovery	—Unverified
Property-Aware Relation Networks for Few-Shot Molecular Property Prediction	Jul 16, 2021	Drug DiscoveryGraph Learning	—Unverified
Protecting Genomic Privacy by a Sequence-Similarity Based Obfuscation Method	Aug 8, 2017	Drug Discovery	—Unverified
Two for the Price of One: Integrating Large Language Models to Learn Biophysical Interactions	Mar 26, 2025	Computational EfficiencyDrug Design	—Unverified
Protein Language Model-Powered 3D Ligand Binding Site Prediction from Protein Sequence	Dec 5, 2023	Drug DiscoveryGraph Neural Network	—Unverified
Two Novel Approaches to Detect Community: A Case Study of Omicron Lineage Variants PPI Network	Aug 9, 2023	Drug Discovery	—Unverified
Protein-ligand binding representation learning from fine-grained interactions	Nov 9, 2023	Drug DiscoveryPrediction	—Unverified
Protein-Ligand Complex Generator & Drug Screening via Tiered Tensor Transform	Jan 3, 2023	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