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Drug Design

Papers

Showing 2650 of 440 papers

TitleStatusHype
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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