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Drug Design

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Showing 101–150 of 440 papers

TitleStatusHype
Bayesian Flow Is All You Need to Sample Out-of-Distribution Chemical SpacesCode1
HiGNN: Hierarchical Informative Graph Neural Networks for Molecular Property Prediction Equipped with Feature-Wise AttentionCode1
Benchmarking Generated Poses: How Rational is Structure-based Drug Design with Generative Models?Code1
DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural NetworksCode1
Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoopCode1
Improving black-box optimization in VAE latent space using decoder uncertaintyCode1
GraphXForm: Graph transformer for computer-aided molecular designCode1
Exploiting Pretrained Biochemical Language Models for Targeted Drug DesignCode1
Binding-Adaptive Diffusion Models for Structure-Based Drug DesignCode1
De novo Drug Design using Reinforcement Learning with Multiple GPT AgentsCode1
Self-Supervised Graph Transformer on Large-Scale Molecular DataCode1
Independent SE(3)-Equivariant Models for End-to-End Rigid Protein DockingCode1
Molecule Generation for Target Protein Binding with Hierarchical Consistency Diffusion ModelCode1
Protein language models are performant in structure-free virtual screeningCode1
DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand DockingCode1
TAGMol: Target-Aware Gradient-guided Molecule GenerationCode1
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
GenShin:geometry-enhanced structural graph embodies binding pose can better predicting compound-protein interaction affinity—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
Docking-based generative approaches in the search for new drug candidates—0
Docking Peptides into HIV/FIV Protease with Deep Learning and Focused Peptide Docking Methods—0
Evolutionary training-free guidance in diffusion model for 3D multi-objective molecular generation—0
Direct Coupling Analysis of Epistasis in Allosteric Materials—0
Diffusion Models in De Novo Drug Design—0
Genesis: Towards the Automation of Systems Biology Research—0
Geometric Constraints in Probabilistic Manifolds: A Bridge from Molecular Dynamics to Structured Diffusion Processes—0
Diffusing on Two Levels and Optimizing for Multiple Properties: A Novel Approach to Generating Molecules with Desirable Properties—0
BioTD: an online database of biotoxins—0
AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor—0
Development of a Fragment-Based Machine Learning Algorithm for Designing Hybrid Drugs Optimized for Permeating Gram-Negative Bacteria—0
Binding Affinity Prediction: From Conventional to Machine Learning-Based Approaches—0
De Novo Molecular Generation with Stacked Adversarial Model—0
De Novo Drug Design with Joint Transformers—0
Geometric-informed GFlowNets for Structure-Based Drug Design—0
Delta Score: Improving the Binding Assessment of Structure-Based Drug Design Methods—0
DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning—0
Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations—0
Best Arm Identification in Generalized Linear Bandits—0
A Ligand-and-structure Dual-driven Deep Learning Method for the Discovery of Highly Potent GnRH1R Antagonist to treat Uterine Diseases—0
Deep Manifold Transformation for Protein Representation Learning—0
GENEOnet: A new machine learning paradigm based on Group Equivariant Non-Expansive Operators. An application to protein pocket detection—0
Deep learning is competing random forest in computational docking—0
Deep Lead Optimization: Leveraging Generative AI for Structural Modification—0
DeepIso: A Deep Learning Model for Peptide Feature Detection—0
Balancing Exploration and Exploitation: Disentangled β-CVAE in De Novo Drug Design—0
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