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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
What Ails Generative Structure-based Drug Design: Expressivity is Too Little or Too Much?Code1
Self-Supervised Graph Transformer on Large-Scale Molecular DataCode1
GraphGT: Machine Learning Datasets for Graph Generation and TransformationCode1
Accurate Pocket Identification for Binding-Site-Agnostic DockingCode1
FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target InteractionCode1
Exploiting Pretrained Biochemical Language Models for Targeted Drug DesignCode1
DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular DockingCode1
GraphXForm: Graph transformer for computer-aided molecular designCode1
De novo Drug Design using Reinforcement Learning with Multiple GPT AgentsCode1
Improving black-box optimization in VAE latent space using decoder uncertaintyCode1
General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug DesignCode1
Domain-Agnostic Molecular Generation with Chemical FeedbackCode1
Protein Language Models and Structure Prediction: Connection and ProgressionCode1
DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand DockingCode1
TacoGFN: Target-conditioned GFlowNet for Structure-based Drug DesignCode1
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
Genesis: Towards the Automation of Systems Biology Research—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
GenShin:geometry-enhanced structural graph embodies binding pose can better predicting compound-protein interaction affinity—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 Constraints in Probabilistic Manifolds: A Bridge from Molecular Dynamics to Structured Diffusion Processes—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
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
AlgoRxplorers | Precision in Mutation: Enhancing Drug Design with Advanced Protein Stability Prediction Tools—0
3D Molecular Generation via Virtual Dynamics—0
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