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Drug Design

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Showing 101–150 of 440 papers

TitleStatusHype
Quantum-inspired Reinforcement Learning for Synthesizable Drug Design—0
A Perspective on AI-Guided Molecular Simulations in VR: Exploring Strategies for Imitation Learning in Hyperdimensional Molecular Systems—0
Quantitative Prediction of Protein-Polyelectrolyte Binding Thermodynamics: Adsorption of Heparin-Analog Polysulfates to the SARS-CoV-2 Spike Protein RBD—0
Quantum-machine-assisted Drug Discovery: Survey and Perspective—0
Mayer-homology learning prediction of protein-ligand binding affinities—0
CoPRA: Bridging Cross-domain Pretrained Sequence Models with Complex Structures for Protein-RNA Binding Affinity PredictionCode1
Genesis: Towards the Automation of Systems Biology Research—0
Rethinking Molecular Design: Integrating Latent Variable and Auto-Regressive Models for Goal Directed GenerationCode0
Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models—0
What Ails Generative Structure-based Drug Design: Expressivity is Too Little or Too Much?Code1
GNN-SKAN: Harnessing the Power of SwallowKAN to Advance Molecular Representation Learning with GNNs—0
Vertex-Edge Weighted Molecular Graphs: A study on topological indices and their relevance to physicochemical properties of drugs in use cancer treatment—0
Small Molecule Optimization with Large Language ModelsCode1
CavDetect: A DBSCAN Algorithm based Novel Cavity Detection Model on Protein Structure—0
Ranking protein-protein models with large language models and graph neural networksCode1
Diff4VS: HIV-inhibiting Molecules Generation with Classifier Guidance Diffusion for Virtual ScreeningCode0
Decomposed Direct Preference Optimization for Structure-Based Drug Design—0
Antibody DomainBed: Out-of-Distribution Generalization in Therapeutic Protein Design—0
Token-Mol 1.0: Tokenized drug design with large language model—0
Leveraging Latent Evolutionary Optimization for Targeted Molecule Generation—0
Aligning Target-Aware Molecule Diffusion Models with Exact Energy OptimizationCode1
DCI: An Accurate Quality Assessment Criteria for Protein Complex Structure Models—0
YZS-model: A Predictive Model for Organic Drug Solubility Based on Graph Convolutional Networks and Transformer-AttentionCode0
Molecular Diffusion Models with Virtual Receptors—0
A Comprehensive Review of Emerging Approaches in Machine Learning for De Novo PROTAC Design—0
General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug DesignCode1
Efficient Evolutionary Search Over Chemical Space with Large Language ModelsCode2
Explainable Machine Learning and Deep Learning Models for Predicting TAS2R-Bitter Molecule Interactions—0
Geometric-informed GFlowNets for Structure-Based Drug Design—0
CBGBench: Fill in the Blank of Protein-Molecule Complex Binding GraphCode3
From Theory to Therapy: Reframing SBDD Model Evaluation via Practical MetricsCode0
SemlaFlow -- Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching—0
Diffusion Models in De Novo Drug Design—0
A survey and benchmark of high-dimensional Bayesian optimization of discrete sequencesCode1
Modeling PROTAC Degradation Activity with Machine LearningCode1
Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate?Code1
FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target InteractionCode1
TAGMol: Target-Aware Gradient-guided Molecule GenerationCode1
Predicting solvation free energies with an implicit solvent machine learning potentialCode0
Sequence-Augmented SE(3)-Flow Matching For Conditional Protein Backbone GenerationCode3
BInD: Bond and Interaction-generating Diffusion Model for Multi-objective Structure-based Drug DesignCode1
Retro-prob: Retrosynthetic Planning Based on a Probabilistic Model—0
PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling—0
Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose PredictionCode5
Guided Multi-objective Generative AI to Enhance Structure-based Drug DesignCode0
Improving Targeted Molecule Generation through Language Model Fine-Tuning Via Reinforcement Learning—0
DrugLLM: Open Large Language Model for Few-shot Molecule Generation—0
ACEGEN: Reinforcement learning of generative chemical agents for drug discoveryCode3
Navigating Chemical Space with Latent FlowsCode1
Structure-based drug design by denoising voxel gridsCode1
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