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Drug Design

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Showing 51–100 of 440 papers

TitleStatusHype
Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug DesignCode1
CoPRA: Bridging Cross-domain Pretrained Sequence Models with Complex Structures for Protein-RNA Binding Affinity PredictionCode1
What Ails Generative Structure-based Drug Design: Expressivity is Too Little or Too Much?Code1
Small Molecule Optimization with Large Language ModelsCode1
Ranking protein-protein models with large language models and graph neural networksCode1
Aligning Target-Aware Molecule Diffusion Models with Exact Energy OptimizationCode1
General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug DesignCode1
A survey and benchmark of high-dimensional Bayesian optimization of discrete sequencesCode1
Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate?Code1
Modeling PROTAC Degradation Activity with Machine LearningCode1
TAGMol: Target-Aware Gradient-guided Molecule GenerationCode1
FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target InteractionCode1
BInD: Bond and Interaction-generating Diffusion Model for Multi-objective Structure-based Drug DesignCode1
Structure-based drug design by denoising voxel gridsCode1
Navigating Chemical Space with Latent FlowsCode1
Protein language models are performant in structure-free virtual screeningCode1
Graph Diffusion Policy OptimizationCode1
Endowing Protein Language Models with Structural KnowledgeCode1
Binding-Adaptive Diffusion Models for Structure-Based Drug DesignCode1
De novo Drug Design using Reinforcement Learning with Multiple GPT AgentsCode1
DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand DockingCode1
Accelerating Inference in Molecular Diffusion Models with Latent Representations of Protein StructureCode1
ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings AlignmentCode1
TacoGFN: Target-conditioned GFlowNet for Structure-based Drug DesignCode1
Structure to Property: Chemical Element Embeddings and a Deep Learning Approach for Accurate Prediction of Chemical PropertiesCode1
Benchmarking Generated Poses: How Rational is Structure-based Drug Design with Generative Models?Code1
DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold HoppingCode1
Protein-DNA binding sites prediction based on pre-trained protein language model and contrastive learningCode1
Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoopCode1
Geometric Deep Learning for Structure-Based Drug Design: A SurveyCode1
Learning Subpocket Prototypes for Generalizable Structure-based Drug DesignCode1
O-GNN: Incorporating Ring Priors into Molecular ModelingCode1
Bridging the Gap between Chemical Reaction Pretraining and Conditional Molecule Generation with a Unified ModelCode1
Domain-Agnostic Molecular Generation with Chemical FeedbackCode1
Protein Language Models and Structure Prediction: Connection and ProgressionCode1
Reinforced Genetic Algorithm for Structure-based Drug DesignCode1
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug DesignCode1
Exploiting Pretrained Biochemical Language Models for Targeted Drug DesignCode1
HiGNN: Hierarchical Informative Graph Neural Networks for Molecular Property Prediction Equipped with Feature-Wise AttentionCode1
Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug DesignCode1
From Static to Dynamic Structures: Improving Binding Affinity Prediction with Graph-Based Deep LearningCode1
Learning programs with magic valuesCode1
A fully differentiable ligand pose optimization framework guided by deep learning and traditional scoring functionsCode1
SHREC 2022: Protein-ligand binding site recognitionCode1
3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker DesignCode1
Accelerating Bayesian Optimization for Biological Sequence Design with Denoising AutoencodersCode1
Molecular Contrastive Learning with Chemical Element Knowledge GraphCode1
Independent SE(3)-Equivariant Models for End-to-End Rigid Protein DockingCode1
Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial SpacesCode1
DOCKSTRING: easy molecular docking yields better benchmarks for ligand designCode1
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