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 551–600 of 1337 papers

Title	Date	Tasks	Status	Hype
An Assessment of PC-mer's Performance in Alignment-Free Phylogenetic Tree Construction	Nov 21, 2023	Drug Discovery	—Unverified	0
Bridging Generalization Gaps in High Content Imaging Through Online Self-Supervised Domain Adaptation	Nov 21, 2023	Domain AdaptationDrug Discovery	CodeCode Available	0
Regression-Based Analysis of Multimodal Single-Cell Data Integration Strategies	Nov 21, 2023	Data IntegrationDrug Discovery	—Unverified	0
Chemist-X: Large Language Model-empowered Agent for Reaction Condition Recommendation in Chemical Synthesis	Nov 16, 2023	AI AgentContrastive Learning	—Unverified	0
A Proposed Artificial Neural Network based Approach for Molecules Bitter Prediction	Nov 15, 2023	Computational chemistryDrug Discovery	—Unverified	0
ResMGCN: Residual Message Graph Convolution Network for Fast Biomedical Interactions Discovering	Nov 13, 2023	Drug Discovery	CodeCode Available	0
The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4	Nov 13, 2023	Computational chemistryDrug Discovery	—Unverified	0
Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal Learning	Nov 11, 2023	Contrastive LearningDrug Discovery	CodeCode Available	0
Relation Extraction in underexplored biomedical domains: A diversity-optimised sampling and synthetic data generation approach	Nov 10, 2023	DiversityDrug Discovery	CodeCode Available	0
Protein-ligand binding representation learning from fine-grained interactions	Nov 9, 2023	Drug DiscoveryPrediction	—Unverified	0
Weakly supervised cross-modal learning in high-content screening	Nov 8, 2023	Cross-Modal RetrievalDrug Discovery	CodeCode Available	1
STRIDE: Structure-guided Generation for Inverse Design of Molecules	Nov 6, 2023	Drug DesignDrug Discovery	—Unverified	0
Modelling Cellular Perturbations with the Sparse Additive Mechanism Shift Variational Autoencoder	Nov 5, 2023	DisentanglementDrug Discovery	CodeCode Available	1
Gradual Optimization Learning for Conformational Energy Minimization	Nov 5, 2023	Drug Discovery	CodeCode Available	1
Multi-channel learning for integrating structural hierarchies into context-dependent molecular representation	Nov 5, 2023	Drug DiscoveryMolecular Property Prediction	CodeCode Available	1
FragXsiteDTI: Revealing Responsible Segments in Drug-Target Interaction with Transformer-Driven Interpretation	Nov 4, 2023	BenchmarkingDrug Discovery	CodeCode Available	1
Sliced Denoising: A Physics-Informed Molecular Pre-Training Method	Nov 3, 2023	DenoisingDrug Discovery	—Unverified	0
Neural Atoms: Propagating Long-range Interaction in Molecular Graphs through Efficient Communication Channel	Nov 2, 2023	Drug Discovery	CodeCode Available	0
Delta Score: Improving the Binding Assessment of Structure-Based Drug Design Methods	Nov 1, 2023	Drug DesignDrug Discovery	—Unverified	0
DGFN: Double Generative Flow Networks	Oct 30, 2023	Drug DiscoveryQ-Learning	—Unverified	0
Inverse folding for antibody sequence design using deep learning	Oct 30, 2023	Deep LearningDrug Discovery	—Unverified	0
Predicting RNA-small molecule binding sites by 3D structure	Oct 29, 2023	Drug Discovery	—Unverified	0
ABKD: Graph Neural Network Compression with Attention-Based Knowledge Distillation	Oct 24, 2023	Drug DiscoveryFake News Detection	—Unverified	0
Natural Language Processing for Drug Discovery Knowledge Graphs: promises and pitfalls	Oct 24, 2023	Drug DiscoveryKnowledge Graphs	—Unverified	0
Modeling Path Importance for Effective Alzheimer's Disease Drug Repurposing	Oct 23, 2023	Drug Discovery	—Unverified	0
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	0
A Surrogate-Assisted Extended Generative Adversarial Network for Parameter Optimization in Free-Form Metasurface Design	Oct 18, 2023	Drug DiscoveryForm	—Unverified	0
Conformal Drug Property Prediction with Density Estimation under Covariate Shift	Oct 18, 2023	Conformal PredictionDensity Estimation	—Unverified	0
BioAct-Het: A Heterogeneous Siamese Neural Network for Bioactivity Prediction Using Novel Bioactivity Representatio	Oct 15, 2023	Drug DiscoveryMeta-Learning	CodeCode Available	0
Genetic algorithms are strong baselines for molecule generation	Oct 13, 2023	Drug Discovery	CodeCode Available	1
ETDock: A Novel Equivariant Transformer for Protein-Ligand Docking	Oct 12, 2023	Drug DiscoveryPose Prediction	—Unverified	0
BioT5: Enriching Cross-modal Integration in Biology with Chemical Knowledge and Natural Language Associations	Oct 11, 2023	Drug DiscoveryMolecule Captioning	CodeCode Available	1
Lo-Hi: Practical ML Drug Discovery Benchmark	Oct 10, 2023	Drug DiscoveryMolecular Property Prediction	CodeCode Available	1
FABind: Fast and Accurate Protein-Ligand Binding	Oct 10, 2023	Blind DockingDrug Discovery	CodeCode Available	1
DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening	Oct 10, 2023	Contrastive LearningData Augmentation	CodeCode Available	1
Transformers and Large Language Models for Chemistry and Drug Discovery	Oct 9, 2023	Drug DiscoveryLanguage Modeling	—Unverified	0
PGraphDTA: Improving Drug Target Interaction Prediction using Protein Language Models and Contact Maps	Oct 6, 2023	Binary ClassificationDrug Discovery	CodeCode Available	0
Zero-shot Learning of Drug Response Prediction for Preclinical Drug Screening	Oct 5, 2023	Domain AdaptationDrug Discovery	CodeCode Available	0
TacoGFN: Target-conditioned GFlowNet for Structure-based Drug Design	Oct 5, 2023	Active LearningDrug Design	CodeCode Available	1
SALSA: Semantically-Aware Latent Space Autoencoder	Oct 4, 2023	Drug DiscoveryGraph Similarity	—Unverified	0
Backdiff: a diffusion model for generalized transferable protein backmapping	Oct 3, 2023	Drug DiscoveryProtein Design	—Unverified	0
Deep Learning in Computational Biology: Advancements, Challenges, and Future Outlook	Oct 2, 2023	Deep LearningDrug Discovery	—Unverified	0
Drug Discovery with Dynamic Goal-aware Fragments	Oct 2, 2023	Drug Discovery	CodeCode Available	1
PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling	Oct 1, 2023	Drug DiscoveryGraph Matching	CodeCode Available	1
Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks	Sep 29, 2023	Drug DiscoveryEnsemble Learning	CodeCode Available	1
Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation	Sep 29, 2023	3D Molecule GenerationDrug Discovery	—Unverified	0
Neural scaling laws for phenotypic drug discovery	Sep 28, 2023	Drug Discovery	—Unverified	0
Navigating Healthcare Insights: A Birds Eye View of Explainability with Knowledge Graphs	Sep 28, 2023	Decision MakingDrug Discovery	—Unverified	0
Language models in molecular discovery	Sep 28, 2023	ChatbotComputational chemistry	—Unverified	0
GGL-PPI: Geometric Graph Learning to Predict Mutation-Induced Binding Free Energy Changes	Sep 23, 2023	Drug DesignDrug Discovery	CodeCode Available	0

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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