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Drug Design

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Showing 126–150 of 440 papers

TitleStatusHype
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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