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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
Small Molecule Optimization with Large Language ModelsCode1
Learning programs with magic valuesCode1
DOCKSTRING: easy molecular docking yields better benchmarks for ligand designCode1
Accurate Pocket Identification for Binding-Site-Agnostic DockingCode1
Exploiting Pretrained Biochemical Language Models for Targeted Drug DesignCode1
Aligning Target-Aware Molecule Diffusion Models with Exact Energy OptimizationCode1
DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular DockingCode1
Molecule Generation for Target Protein Binding with Hierarchical Consistency Diffusion ModelCode1
De novo Drug Design using Reinforcement Learning with Multiple GPT AgentsCode1
Strain Problems got you in a Twist? Try StrainRelief: A Quantum-Accurate Tool for Ligand Strain CalculationsCode1
From Static to Dynamic Structures: Improving Binding Affinity Prediction with Graph-Based Deep LearningCode1
BioChemInsight: An Open-Source Toolkit for Automated Identification and Recognition of Optical Chemical Structures and Activity Data in Scientific PublicationsCode1
Protein-DNA binding sites prediction based on pre-trained protein language model and contrastive learningCode1
DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand DockingCode1
TacoGFN: Target-conditioned GFlowNet for Structure-based Drug DesignCode1
We Should at Least Be Able to Design Molecules That Dock WellCode1
Carbonic anhydrase II simulated with a universal neural network potentialCode0
An Equivariant Generative Framework for Molecular Graph-Structure Co-DesignCode0
Rigid Protein-Protein Docking via Equivariant Elliptic-Paraboloid Interface PredictionCode0
Bridging Quantum and Classical Computing in Drug Design: Architecture Principles for Improved Molecule GenerationCode0
Discriminative Embeddings of Latent Variable Models for Structured DataCode0
An Efficient MCMC Approach to Energy Function Optimization in Protein Structure PredictionCode0
Rethinking Molecular Design: Integrating Latent Variable and Auto-Regressive Models for Goal Directed GenerationCode0
ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep LearningCode0
Roughness of molecular property landscapes and its impact on modellabilityCode0
BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule GenerationCode0
Protein-Ligand Scoring with Convolutional Neural NetworksCode0
Diff4VS: HIV-inhibiting Molecules Generation with Classifier Guidance Diffusion for Virtual ScreeningCode0
Predicting solvation free energies with an implicit solvent machine learning potentialCode0
Peptipedia: a comprehensive database for peptide research supported by Assembled predictive models and Data Mining approachesCode0
DeepRLI: A Multi-objective Framework for Universal Protein--Ligand Interaction PredictionCode0
Deep Reinforcement Learning for De-Novo Drug DesignCode0
Ollivier persistent Ricci curvature (OPRC) based molecular representation for drug designCode0
Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer TherapyCode0
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to MoleculesCode0
DeeperBind: Enhancing Prediction of Sequence Specificities of DNA Binding ProteinsCode0
NovoMol: Recurrent Neural Network for Orally Bioavailable Drug Design and Validation on PDGFRα ReceptorCode0
DeepAtom: A Framework for Protein-Ligand Binding Affinity PredictionCode0
Mol-MoE: Training Preference-Guided Routers for Molecule GenerationCode0
Multi-Objective De Novo Drug Design with Conditional Graph Generative ModelCode0
Molecular Graph Contrastive Learning with Line GraphCode0
CrossBind: Collaborative Cross-Modal Identification of Protein Nucleic-Acid-Binding ResiduesCode0
Curiosity as a Self-Supervised Method to Improve Exploration in De novo Drug DesignCode0
Critical review of conformational B-cell epitope prediction methodsCode0
Assay2Mol: large language model-based drug design using BioAssay contextCode0
A Deep Generative Model for Fragment-Based Molecule GenerationCode0
M2oE: Multimodal Collaborative Expert Peptide ModelCode0
Molecular Representation Learning by Leveraging Chemical InformationCode0
Large Language Models for Controllable Multi-property Multi-objective Molecule OptimizationCode0
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