Landscape
The AI Drug Discovery Landscape
Mapping every AI/ML tool across the drug discovery pipeline — from target identification to manufacturing. Filter by maturity, modality, and approach to find the right tools for your stage.
Maturity
Source
Modality
68tools shown
6modalities
Research Research+ Production
Target Discovery & Validation
Hit Identification
Lead Optimization
ADMET & Safety
Clinical Development
Manufacturing & Scale
Structure Prediction
AlphaFold2AlphaFold2
MSA-based protein structure predictionColabFoldColabFold
Fast AlphaFold2 via MMseqs2Boltz-1Boltz-1
Open-source AF3-level co-foldingChai-1Chai-1
Multi-modal co-folding foundation modelESMFoldESMFold
Single-sequence structure predictionAlphaFold3AlphaFold3
Multi-modal biomolecular structure predictionOpenFoldOpenFold
Trainable open-source AF2 reproductionProtenixProtenix
Open-source AF3 reproduction by ByteDanceHelixFold3HelixFold3
Baidu's AF3-class structure prediction
MSA-based protein structure predictionColabFoldColabFold
Fast AlphaFold2 via MMseqs2Boltz-1Boltz-1
Open-source AF3-level co-foldingChai-1Chai-1
Multi-modal co-folding foundation modelESMFoldESMFold
Single-sequence structure predictionAlphaFold3AlphaFold3
Multi-modal biomolecular structure predictionOpenFoldOpenFold
Trainable open-source AF2 reproductionProtenixProtenix
Open-source AF3 reproduction by ByteDanceHelixFold3HelixFold3
Baidu's AF3-class structure prediction
AlphaFold2AlphaFold2
MSA-based protein structure predictionColabFoldColabFold
Fast AlphaFold2 via MMseqs2Boltz-1Boltz-1
Open-source AF3-level co-foldingBoltz-2Boltz-2
Structure + binding affinity predictionChai-1Chai-1
Multi-modal co-folding foundation modelAlphaFold3AlphaFold3
Multi-modal biomolecular structure predictionProtenixProtenix
Open-source AF3 reproduction by ByteDanceHelixFold3HelixFold3
Baidu's AF3-class structure prediction
MSA-based protein structure predictionColabFoldColabFold
Fast AlphaFold2 via MMseqs2Boltz-1Boltz-1
Open-source AF3-level co-foldingBoltz-2Boltz-2
Structure + binding affinity predictionChai-1Chai-1
Multi-modal co-folding foundation modelAlphaFold3AlphaFold3
Multi-modal biomolecular structure predictionProtenixProtenix
Open-source AF3 reproduction by ByteDanceHelixFold3HelixFold3
Baidu's AF3-class structure prediction
Molecular Generation
RFdiffusionRFdiffusion
Protein backbone generation via diffusionRFdiffusion2RFdiffusion2
Next-gen protein diffusion modelRFdiffusion3RFdiffusion3
3rd-gen protein diffusion modelRFdiffusion All-AtomRFdiffusion All-Atom
All-atom protein + small molecule generationProteinMPNNProteinMPNN
Protein sequence design for fixed backbonesLigandMPNNLigandMPNN
Ligand-aware protein sequence designREINVENT4REINVENT4
RL-based de novo molecular designSAFE-GPTSAFE-GPT
Fragment-aware molecular generationChemistry42Chemistry42
Insilico Medicine's generative chemistryDiffSBDDDiffSBDD
Structure-based drug design via diffusionPocket2MolPocket2Mol
3D molecular generation for protein pocketsLingo3DMolLingo3DMol
Language-guided 3D molecular generationPocketFlowPocketFlow
Pocket-conditioned flow-based generationDiffAbDiffAb
Antibody CDR design via diffusionRFantibodyRFantibody
De novo antibody designChromaChroma
Programmable protein generationBindCraftBindCraft
De novo protein binder design
Protein backbone generation via diffusionRFdiffusion2RFdiffusion2
Next-gen protein diffusion modelRFdiffusion3RFdiffusion3
3rd-gen protein diffusion modelRFdiffusion All-AtomRFdiffusion All-Atom
All-atom protein + small molecule generationProteinMPNNProteinMPNN
Protein sequence design for fixed backbonesLigandMPNNLigandMPNN
Ligand-aware protein sequence designREINVENT4REINVENT4
RL-based de novo molecular designSAFE-GPTSAFE-GPT
Fragment-aware molecular generationChemistry42Chemistry42
Insilico Medicine's generative chemistryDiffSBDDDiffSBDD
Structure-based drug design via diffusionPocket2MolPocket2Mol
3D molecular generation for protein pocketsLingo3DMolLingo3DMol
Language-guided 3D molecular generationPocketFlowPocketFlow
Pocket-conditioned flow-based generationDiffAbDiffAb
Antibody CDR design via diffusionRFantibodyRFantibody
De novo antibody designChromaChroma
Programmable protein generationBindCraftBindCraft
De novo protein binder design
RFdiffusionRFdiffusion
Protein backbone generation via diffusionRFdiffusion2RFdiffusion2
Next-gen protein diffusion modelRFdiffusion3RFdiffusion3
3rd-gen protein diffusion modelProteinMPNNProteinMPNN
Protein sequence design for fixed backbonesLigandMPNNLigandMPNN
Ligand-aware protein sequence designREINVENT4REINVENT4
RL-based de novo molecular designChemistry42Chemistry42
Insilico Medicine's generative chemistryDiffAbDiffAb
Antibody CDR design via diffusionBindCraftBindCraft
De novo protein binder design
Protein backbone generation via diffusionRFdiffusion2RFdiffusion2
Next-gen protein diffusion modelRFdiffusion3RFdiffusion3
3rd-gen protein diffusion modelProteinMPNNProteinMPNN
Protein sequence design for fixed backbonesLigandMPNNLigandMPNN
Ligand-aware protein sequence designREINVENT4REINVENT4
RL-based de novo molecular designChemistry42Chemistry42
Insilico Medicine's generative chemistryDiffAbDiffAb
Antibody CDR design via diffusionBindCraftBindCraft
De novo protein binder design
Molecular Docking
DiffDockDiffDock
Diffusion-based molecular dockingGNINAGNINA
CNN-scored molecular dockingAutoDock VinaAutoDock Vina
Classical open-source docking engineUni-DockUni-Dock
GPU-accelerated ultra-large-scale dockingGLIDEGLIDE
Schrödinger's production dockingGOLDGOLD
CCDC's GA-based dockingDeep DockingDeep Docking
DL-accelerated virtual screeningFlowDockFlowDock
Flow-matching molecular dockingNeuralPLexerNeuralPLexer
Neural protein-ligand complex predictionPharmacoNetPharmacoNet
Pharmacophore-informed docking
Diffusion-based molecular dockingGNINAGNINA
CNN-scored molecular dockingAutoDock VinaAutoDock Vina
Classical open-source docking engineUni-DockUni-Dock
GPU-accelerated ultra-large-scale dockingGLIDEGLIDE
Schrödinger's production dockingGOLDGOLD
CCDC's GA-based dockingDeep DockingDeep Docking
DL-accelerated virtual screeningFlowDockFlowDock
Flow-matching molecular dockingNeuralPLexerNeuralPLexer
Neural protein-ligand complex predictionPharmacoNetPharmacoNet
Pharmacophore-informed docking
Property Prediction
ADMET-AIADMET-AI
Multi-endpoint ADMET predictionADMETlab 3.0ADMETlab 3.0
Comprehensive ADMET web platformpkCSMpkCSM
Graph-based ADMET predictionChemprop v2Chemprop v2
D-MPNN molecular property predictionADMET PredictorADMET Predictor
Simulations Plus commercial ADMET suiteQikPropQikProp
Schrödinger's rapid ADME predictionsSwissADMESwissADME
Free web-based ADME/druglikenessDeepPurposeDeepPurpose
Drug-target interaction predictionUni-MolUni-Mol
Universal 3D molecular representation
Multi-endpoint ADMET predictionADMETlab 3.0ADMETlab 3.0
Comprehensive ADMET web platformpkCSMpkCSM
Graph-based ADMET predictionChemprop v2Chemprop v2
D-MPNN molecular property predictionADMET PredictorADMET Predictor
Simulations Plus commercial ADMET suiteQikPropQikProp
Schrödinger's rapid ADME predictionsSwissADMESwissADME
Free web-based ADME/druglikenessDeepPurposeDeepPurpose
Drug-target interaction predictionUni-MolUni-Mol
Universal 3D molecular representation
ADMET-AIADMET-AI
Multi-endpoint ADMET predictionADMETlab 3.0ADMETlab 3.0
Comprehensive ADMET web platformpkCSMpkCSM
Graph-based ADMET predictionChemprop v2Chemprop v2
D-MPNN molecular property predictionADMET PredictorADMET Predictor
Simulations Plus commercial ADMET suiteQikPropQikProp
Schrödinger's rapid ADME predictionsSwissADMESwissADME
Free web-based ADME/druglikenessDeep-PKDeep-PK
Deep learning pharmacokinetics predictionProTox 3.0ProTox 3.0
AI toxicity predictionUni-MolUni-Mol
Universal 3D molecular representation
Multi-endpoint ADMET predictionADMETlab 3.0ADMETlab 3.0
Comprehensive ADMET web platformpkCSMpkCSM
Graph-based ADMET predictionChemprop v2Chemprop v2
D-MPNN molecular property predictionADMET PredictorADMET Predictor
Simulations Plus commercial ADMET suiteQikPropQikProp
Schrödinger's rapid ADME predictionsSwissADMESwissADME
Free web-based ADME/druglikenessDeep-PKDeep-PK
Deep learning pharmacokinetics predictionProTox 3.0ProTox 3.0
AI toxicity predictionUni-MolUni-Mol
Universal 3D molecular representation
Language Models
ESM-2ESM-2
15B-param protein language modelESM3ESM3
Multimodal protein language modelPubMedBERTPubMedBERT
Biomedical text mining foundation modelOpenCRISPR-1OpenCRISPR-1
AI-designed CRISPR-Cas9 gene editorGeneformerGeneformer
Transformer for single-cell biologyscGPTscGPT
Foundation model for single-cell omics
15B-param protein language modelESM3ESM3
Multimodal protein language modelPubMedBERTPubMedBERT
Biomedical text mining foundation modelOpenCRISPR-1OpenCRISPR-1
AI-designed CRISPR-Cas9 gene editorGeneformerGeneformer
Transformer for single-cell biologyscGPTscGPT
Foundation model for single-cell omics
Retrosynthesis
Simulation
GROMACSGROMACS
High-performance molecular dynamicsOpenMMOpenMM
GPU-accelerated MD simulation toolkitAMBERAMBER
Biomolecular simulation packageDesmond / FEP+Desmond / FEP+
Schrödinger's MD + free energy perturbationOpenFEOpenFE
Open-source free energy calculationsMACE-OFF24MACE-OFF24
ML force field for organic moleculesMACE-MP-0MACE-MP-0
Universal ML interatomic potential
High-performance molecular dynamicsOpenMMOpenMM
GPU-accelerated MD simulation toolkitAMBERAMBER
Biomolecular simulation packageDesmond / FEP+Desmond / FEP+
Schrödinger's MD + free energy perturbationOpenFEOpenFE
Open-source free energy calculationsMACE-OFF24MACE-OFF24
ML force field for organic moleculesMACE-MP-0MACE-MP-0
Universal ML interatomic potential
Explore every tool in depth
Each tool has a detailed page with strengths, limitations, benchmarks, and related tools. Start exploring the 68+ tools in our database.