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Drug Design

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Showing 151–200 of 440 papers

TitleStatusHype
Assay2Mol: large language model-based drug design using BioAssay contextCode0
Fréchet ChemNet Distance: A metric for generative models for molecules in drug discoveryCode0
A Deep Generative Model for Fragment-Based Molecule GenerationCode0
Rethinking Molecular Design: Integrating Latent Variable and Auto-Regressive Models for Goal Directed GenerationCode0
NovoMol: Recurrent Neural Network for Orally Bioavailable Drug Design and Validation on PDGFRα ReceptorCode0
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to MoleculesCode0
Ollivier persistent Ricci curvature (OPRC) based molecular representation for drug designCode0
Multi-Objective De Novo Drug Design with Conditional Graph Generative ModelCode0
Mol-MoE: Training Preference-Guided Routers for Molecule GenerationCode0
Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer TherapyCode0
Molecular Graph Contrastive Learning with Line GraphCode0
Equivalent Distance Geometry Error for Molecular Conformation ComparisonCode0
EquiBoost: An Equivariant Boosting Approach to Molecular Conformation GenerationCode0
M2oE: Multimodal Collaborative Expert Peptide ModelCode0
Empirical Evidence for the Fragment level Understanding on Drug Molecular Structure of LLMsCode0
ClaPIM: Scalable Sequence CLAssification using Processing-In-MemoryCode0
Learning big logical rules by joining small rulesCode0
A Comparative Analysis of the Ensemble Methods for Drug DesignCode0
Learning MDL logic programs from noisy dataCode0
Insights into performance evaluation of com-pound-protein interaction prediction methodsCode0
DrugGen enhances drug discovery with large language models and reinforcement learningCode0
Dr-COVID: Graph Neural Networks for SARS-CoV-2 Drug RepurposingCode0
DP-Fast MH: Private, Fast, and Accurate Metropolis-Hastings for Large-Scale Bayesian InferenceCode0
CASTER: Predicting Drug Interactions with Chemical Substructure RepresentationCode0
Image-Conditioned Graph Generation for Road Network ExtractionCode0
Large Language Models for Controllable Multi-property Multi-objective Molecule OptimizationCode0
Peptipedia: a comprehensive database for peptide research supported by Assembled predictive models and Data Mining approachesCode0
SVSBI: Sequence-based virtual screening of biomolecular interactionsCode0
Docking Peptides into HIV/FIV Protease with Deep Learning and Focused Peptide Docking Methods—0
Docking-based generative approaches in the search for new drug candidates—0
Dockformer: A transformer-based molecular docking paradigm for large-scale virtual screening—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
Diverse Mini-Batch Selection in Reinforcement Learning for Efficient Chemical Exploration in de novo Drug Design—0
Direct Coupling Analysis of Epistasis in Allosteric Materials—0
Diffusion Models in De Novo Drug Design—0
Boltzmann-Aligned Inverse Folding Model as a Predictor of Mutational Effects on Protein-Protein Interactions—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
Development of a Fragment-Based Machine Learning Algorithm for Designing Hybrid Drugs Optimized for Permeating Gram-Negative Bacteria—0
De Novo Molecular Generation with Stacked Adversarial Model—0
De Novo Drug Design with Joint Transformers—0
Binding Affinity Prediction: From Conventional to Machine Learning-Based Approaches—0
AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor—0
AlphaFold2 for protein structure prediction: Best practices and critical analyses—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
Deep Manifold Transformation for Protein Representation Learning—0
Best Arm Identification in Generalized Linear Bandits—0
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