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Drug Design

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Showing 101–125 of 440 papers

TitleStatusHype
Bayesian Flow Is All You Need to Sample Out-of-Distribution Chemical SpacesCode1
Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted RetrainingCode1
General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug DesignCode1
GraphXForm: Graph transformer for computer-aided molecular designCode1
Exploiting Pretrained Biochemical Language Models for Targeted Drug DesignCode1
SHREC 2022: Protein-ligand binding site recognitionCode1
Aligning Target-Aware Molecule Diffusion Models with Exact Energy OptimizationCode1
DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular DockingCode1
Binding-Adaptive Diffusion Models for Structure-Based Drug DesignCode1
De novo Drug Design using Reinforcement Learning with Multiple GPT AgentsCode1
Drug–target affinity prediction using graph neural network and contact mapsCode1
Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic CandidatesCode1
BioChemInsight: An Open-Source Toolkit for Automated Identification and Recognition of Optical Chemical Structures and Activity Data in Scientific PublicationsCode1
FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target InteractionCode1
Self-Supervised Graph Transformer on Large-Scale Molecular DataCode1
Long-context Protein Language Modeling Using Bidirectional Mamba with Shared Projection LayersCode1
DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold HoppingCode1
AlphaFold2 for protein structure prediction: Best practices and critical analyses—0
Diversity-Aware Reinforcement Learning for de novo Drug Design—0
Calotropin from milk of Calotropis gigantean a potent inhibitor of COVID 19 corona virus infection by Molecular docking studies—0
Enhancing Solution Efficiency in Reinforcement Learning: Leveraging Sub-GFlowNet and Entropy Integration—0
Diverse Mini-Batch Selection in Reinforcement Learning for Efficient Chemical Exploration in de novo Drug Design—0
Boltzmann-Aligned Inverse Folding Model as a Predictor of Mutational Effects on Protein-Protein Interactions—0
Dockformer: A transformer-based molecular docking paradigm for large-scale virtual screening—0
Evolutionary training-free guidance in diffusion model for 3D multi-objective molecular generation—0
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