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Drug Design

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Showing 276–300 of 440 papers

TitleStatusHype
A Ligand-and-structure Dual-driven Deep Learning Method for the Discovery of Highly Potent GnRH1R Antagonist to treat Uterine Diseases—0
AlphaFold2 for protein structure prediction: Best practices and critical analyses—0
AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor—0
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design—0
Ant Colony Optimization for Inferring Key Gene Interactions—0
A Perspective on AI-Guided Molecular Simulations in VR: Exploring Strategies for Imitation Learning in Hyperdimensional Molecular Systems—0
APObind: A Dataset of Ligand Unbound Protein Conformations for Machine Learning Applications in De Novo Drug Design—0
Application and Assessment of Deep Learning for the Generation of Potential NMDA Receptor Antagonists—0
Approximation-Generalization Trade-offs under (Approximate) Group Equivariance—0
Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective—0
AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design—0
Automating reward function configuration for drug design—0
Autonomous Drug Design with Multi-Armed Bandits—0
Balancing Exploration and Exploitation: Disentangled β-CVAE in De Novo Drug Design—0
Best Arm Identification in Generalized Linear Bandits—0
Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations—0
Binding Affinity Prediction: From Conventional to Machine Learning-Based Approaches—0
BioTD: an online database of biotoxins—0
Boltzmann-Aligned Inverse Folding Model as a Predictor of Mutational Effects on Protein-Protein Interactions—0
Calotropin from milk of Calotropis gigantean a potent inhibitor of COVID 19 corona virus infection by Molecular docking studies—0
CavDetect: A DBSCAN Algorithm based Novel Cavity Detection Model on Protein Structure—0
HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space—0
Cellular forgetting, desensitisation, stress and aging in signalling networks. When do cells refuse to learn more?—0
Challenges ahead Electron Microscopy for Structural Biology from the Image Processing point of view—0
Combating small molecule aggregation with machine learning—0
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