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Drug Design

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Showing 51–100 of 440 papers

TitleStatusHype
Benchmarking Generated Poses: How Rational is Structure-based Drug Design with Generative Models?Code1
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
Molecule Generation for Target Protein Binding with Hierarchical Consistency Diffusion ModelCode1
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
Ranking protein-protein models with large language models and graph neural networksCode1
DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural NetworksCode1
Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted RetrainingCode1
Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug DesignCode1
ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings AlignmentCode1
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic InsightsCode1
Multiscale Simulations of Complex Systems by Learning their Effective DynamicsCode1
A survey and benchmark of high-dimensional Bayesian optimization of discrete sequencesCode1
Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement LearningCode1
Learning programs with magic valuesCode1
Independent SE(3)-Equivariant Models for End-to-End Rigid Protein DockingCode1
Learning Subpocket Prototypes for Generalizable Structure-based Drug DesignCode1
Long-context Protein Language Modeling Using Bidirectional Mamba with Shared Projection LayersCode1
Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic PlanningCode1
Self-Supervised Graph Transformer on Large-Scale Molecular DataCode1
Graph Diffusion Policy OptimizationCode1
GraphGT: Machine Learning Datasets for Graph Generation and TransformationCode1
Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoopCode1
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural NetworksCode1
Artificial Intelligence in Drug Discovery: Applications and TechniquesCode1
GraphXForm: Graph transformer for computer-aided molecular designCode1
Accelerating Bayesian Optimization for Biological Sequence Design with Denoising AutoencodersCode1
Improving black-box optimization in VAE latent space using decoder uncertaintyCode1
Assigning Confidence to Molecular Property PredictionCode1
Investigating 3D Atomic Environments for Enhanced QSARCode1
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
Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial SpacesCode1
3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker DesignCode1
Geometric Deep Learning for Structure-Based Drug Design: A SurveyCode1
A fully differentiable ligand pose optimization framework guided by deep learning and traditional scoring functionsCode1
General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug DesignCode1
Geometric Representation Condition Improves Equivariant Molecule GenerationCode1
HiGNN: Hierarchical Informative Graph Neural Networks for Molecular Property Prediction Equipped with Feature-Wise AttentionCode1
Modeling PROTAC Degradation Activity with Machine LearningCode1
Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic CandidatesCode1
Molecular Contrastive Learning with Chemical Element Knowledge GraphCode1
Exploiting Pretrained Biochemical Language Models for Targeted Drug DesignCode1
Endowing Protein Language Models with Structural KnowledgeCode1
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug DesignCode1
BInD: Bond and Interaction-generating Diffusion Model for Multi-objective Structure-based Drug DesignCode1
DOCKSTRING: easy molecular docking yields better benchmarks for ligand designCode1
DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning FeedbackCode1
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