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Drug Design

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Showing 51–100 of 440 papers

TitleStatusHype
Accelerating Inference in Molecular Diffusion Models with Latent Representations of Protein StructureCode1
Accurate Pocket Identification for Binding-Site-Agnostic DockingCode1
Aligning Target-Aware Molecule Diffusion Models with Exact Energy OptimizationCode1
Binding-Adaptive Diffusion Models for Structure-Based Drug DesignCode1
FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target InteractionCode1
BioChemInsight: An Open-Source Toolkit for Automated Identification and Recognition of Optical Chemical Structures and Activity Data in Scientific PublicationsCode1
3DMolFormer: A Dual-channel Framework for Structure-based Drug DiscoveryCode1
Investigating 3D Atomic Environments for Enhanced QSARCode1
PepMNet: a hybrid deep learning model for predicting peptide properties using hierarchical graph representationsCode1
Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted RetrainingCode1
A fully differentiable ligand pose optimization framework guided by deep learning and traditional scoring functionsCode1
ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings AlignmentCode1
Geometric Deep Learning for Structure-Based Drug Design: A SurveyCode1
Exploiting Pretrained Biochemical Language Models for Targeted Drug DesignCode1
A survey and benchmark of high-dimensional Bayesian optimization of discrete sequencesCode1
Navigating Chemical Space with Latent FlowsCode1
Assigning Confidence to Molecular Property PredictionCode1
Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic CandidatesCode1
Accelerating Bayesian Optimization for Biological Sequence Design with Denoising AutoencodersCode1
Geometric Representation Condition Improves Equivariant Molecule GenerationCode1
BInD: Bond and Interaction-generating Diffusion Model for Multi-objective Structure-based Drug DesignCode1
Domain-Agnostic Molecular Generation with Chemical FeedbackCode1
Drug–target affinity prediction using graph neural network and contact mapsCode1
Endowing Protein Language Models with Structural KnowledgeCode1
Molecule Generation for Target Protein Binding with Hierarchical Consistency Diffusion ModelCode1
DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning FeedbackCode1
Artificial Intelligence in Drug Discovery: Applications and TechniquesCode1
Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial SpacesCode1
DOCKSTRING: easy molecular docking yields better benchmarks for ligand designCode1
Molecular Contrastive Learning with Chemical Element Knowledge GraphCode1
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic InsightsCode1
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug DesignCode1
CoPRA: Bridging Cross-domain Pretrained Sequence Models with Complex Structures for Protein-RNA Binding Affinity PredictionCode1
CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and SolutionsCode1
DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand DockingCode1
3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker DesignCode1
De novo Drug Design using Reinforcement Learning with Multiple GPT AgentsCode1
DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold HoppingCode1
Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug DesignCode1
O-GNN: Incorporating Ring Priors into Molecular ModelingCode1
Multiscale Simulations of Complex Systems by Learning their Effective DynamicsCode1
Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement LearningCode1
DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural NetworksCode1
General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug DesignCode1
Graph Diffusion Policy OptimizationCode1
Self-Supervised Graph Transformer on Large-Scale Molecular DataCode1
A Workflow for Exploring Ligand Dissociation from a Macromolecule: Efficient Random Acceleration Molecular Dynamics Simulation and Interaction Fingerprints Analysis of Ligand TrajectoriesCode1
GraphGT: Machine Learning Datasets for Graph Generation and TransformationCode1
Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoopCode1
DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular DockingCode1
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