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Drug Design

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Showing 151–200 of 440 papers

TitleStatusHype
From Theory to Therapy: Reframing SBDD Model Evaluation via Practical MetricsCode0
Predicting solvation free energies with an implicit solvent machine learning potentialCode0
Assay2Mol: large language model-based drug design using BioAssay contextCode0
Fréchet ChemNet Distance: A metric for generative models for molecules in drug discoveryCode0
Peptipedia: a comprehensive database for peptide research supported by Assembled predictive models and Data Mining approachesCode0
A Deep Generative Model for Fragment-Based Molecule GenerationCode0
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to MoleculesCode0
Federated Discrete Denoising Diffusion Model for Molecular Generation with OpenFLCode0
NovoMol: Recurrent Neural Network for Orally Bioavailable Drug Design and Validation on PDGFRα ReceptorCode0
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
Molecular Representation Learning by Leveraging Chemical InformationCode0
Equivalent Distance Geometry Error for Molecular Conformation ComparisonCode0
EquiBoost: An Equivariant Boosting Approach to Molecular Conformation GenerationCode0
Ollivier persistent Ricci curvature (OPRC) based molecular representation for drug designCode0
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
Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer TherapyCode0
CrossBind: Collaborative Cross-Modal Identification of Protein Nucleic-Acid-Binding ResiduesCode0
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
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