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Drug Design

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Showing 1–50 of 440 papers

TitleStatusHype
Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose PredictionCode5
Test-Time Training Scaling Laws for Chemical Exploration in Drug DesignCode3
CBGBench: Fill in the Blank of Protein-Molecule Complex Binding GraphCode3
Sequence-Augmented SE(3)-Flow Matching For Conditional Protein Backbone GenerationCode3
ACEGEN: Reinforcement learning of generative chemical agents for drug discoveryCode3
DiffDock: Diffusion Steps, Twists, and Turns for Molecular DockingCode3
Piloting Structure-Based Drug Design via Modality-Specific Optimal ScheduleCode2
Compositional Flows for 3D Molecule and Synthesis Pathway Co-designCode2
NeuralPLexer3: Accurate Biomolecular Complex Structure Prediction with Flow ModelsCode2
M^3-20M: A Large-Scale Multi-Modal Molecule Dataset for AI-driven Drug Design and DiscoveryCode2
Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow NetworksCode2
Generative Flows on Synthetic Pathway for Drug DesignCode2
Efficient Evolutionary Search Over Chemical Space with Large Language ModelsCode2
SynFlowNet: Design of Diverse and Novel Molecules with Synthesis ConstraintsCode2
Mamba-360: Survey of State Space Models as Transformer Alternative for Long Sequence Modelling: Methods, Applications, and ChallengesCode2
MolCRAFT: Structure-Based Drug Design in Continuous Parameter SpaceCode2
PPFlow: Target-aware Peptide Design with Torsional Flow MatchingCode2
DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug DesignCode2
A Survey of Generative AI for de novo Drug Design: New Frontiers in Molecule and Protein GenerationCode2
Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyondCode2
Functional-Group-Based Diffusion for Pocket-Specific Molecule Generation and ElaborationCode2
SILVR: Guided Diffusion for Molecule GenerationCode2
3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity PredictionCode2
Multi-modal Molecule Structure-text Model for Text-based Retrieval and EditingCode2
A Systematic Survey of Chemical Pre-trained ModelsCode2
Structure-based Drug Design with Equivariant Diffusion ModelsCode2
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein PocketsCode2
A 3D Generative Model for Structure-Based Drug DesignCode2
Hopfield Networks is All You NeedCode2
Multi-Objective Molecule Generation using Interpretable SubstructuresCode2
TABASCO: A Fast, Simplified Model for Molecular Generation with Improved Physical QualityCode1
CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and SolutionsCode1
Scalable and Cost-Efficient de Novo Template-Based Molecular GenerationCode1
UniSite: The First Cross-Structure Dataset and Learning Framework for End-to-End Ligand Binding Site DetectionCode1
BioChemInsight: An Open-Source Toolkit for Automated Identification and Recognition of Optical Chemical Structures and Activity Data in Scientific PublicationsCode1
Strain Problems got you in a Twist? Try StrainRelief: A Quantum-Accurate Tool for Ligand Strain CalculationsCode1
Molecule Generation for Target Protein Binding with Hierarchical Consistency Diffusion ModelCode1
3DMolFormer: A Dual-channel Framework for Structure-based Drug DiscoveryCode1
Accurate Pocket Identification for Binding-Site-Agnostic DockingCode1
TFG-Flow: Training-free Guidance in Multimodal Generative FlowCode1
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic InsightsCode1
Bayesian Flow Is All You Need to Sample Out-of-Distribution Chemical SpacesCode1
PepMNet: a hybrid deep learning model for predicting peptide properties using hierarchical graph representationsCode1
DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning FeedbackCode1
GraphXForm: Graph transformer for computer-aided molecular designCode1
Long-context Protein Language Modeling Using Bidirectional Mamba with Shared Projection LayersCode1
Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug DesignCode1
DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular DockingCode1
Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic PlanningCode1
Geometric Representation Condition Improves Equivariant Molecule GenerationCode1
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