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Drug Design

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Showing 251–300 of 440 papers

TitleStatusHype
From Byte to Bench to Bedside: Molecular Dynamics Simulations and Drug Discovery—0
GENEOnet: A new machine learning paradigm based on Group Equivariant Non-Expansive Operators. An application to protein pocket detection—0
Genesis: Towards the Automation of Systems Biology Research—0
GenShin:geometry-enhanced structural graph embodies binding pose can better predicting compound-protein interaction affinity—0
Geometric Constraints in Probabilistic Manifolds: A Bridge from Molecular Dynamics to Structured Diffusion Processes—0
Geometric-informed GFlowNets for Structure-Based Drug Design—0
GFlowNet Pretraining with Inexpensive Rewards—0
Graph-augmented Convolutional Networks on Drug-Drug Interactions Prediction—0
Graph-convolution neural network-based flexible docking utilizing coarse-grained distance matrix—0
Graph Memory Networks for Molecular Activity Prediction—0
Happy People -- Image Synthesis as Black-Box Optimization Problem in the Discrete Latent Space of Deep Generative Models—0
Hashing for Protein Structure Similarity Search—0
HCAF-DTA: drug-target binding affinity prediction with cross-attention fused hypergraph neural networks—0
Highly Scalable Tensor Factorization for Prediction of Drug-Protein Interaction Type—0
Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation—0
How to Detect and Defeat Molecular Mirage: A Metric-Driven Benchmark for Hallucination in LLM-based Molecular Comprehension—0
Hybrid quantum cycle generative adversarial network for small molecule generation—0
HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery—0
Ideal gas behavior of rotamerically defined conformers in native globular proteins—0
ImmunoLingo: Linguistics-based formalization of the antibody language—0
Improving Molecular Graph Generation with Flow Matching and Optimal Transport—0
Improving Targeted Molecule Generation through Language Model Fine-Tuning Via Reinforcement Learning—0
Infinite Physical Monkey: Do Deep Learning Methods Really Perform Better in Conformation Generation?—0
In Silico Approaches to Deliver Better Antibodies by Design: The Past, the Present and the Future—0
Rectified Flow For Structure Based Drug Design—0
Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge—0
Reimagining Target-Aware Molecular Generation through Retrieval-Enhanced Aligned Diffusion—0
REINFORCE-ING Chemical Language Models in Drug Design—0
PaccMann^RL: Designing anticancer drugs from transcriptomic data via reinforcement learning—0
Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective—0
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design—0
Representation Learning on Graphs: Methods and Applications—0
Research and development of MolAICal for drug design via deep learning and classical programming—0
Rethinking Specificity in SBDD: Leveraging Delta Score and Energy-Guided Diffusion—0
Retro Drug Design: From Target Properties to Molecular Structures—0
RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design—0
Retro-prob: Retrosynthetic Planning Based on a Probabilistic Model—0
Rigidity strengthening is a vital mechanism for protein-ligand binding—0
SAFE setup for generative molecular design—0
Scaffold-constrained molecular generation—0
ScatterSample: Diversified Label Sampling for Data Efficient Graph Neural Network Learning—0
Evaluating Molecule Synthesizability via Retrosynthetic Planning and Reaction Prediction—0
Self-Organizing Maps of Unbiased Ligand-Target Binding Pathways and Kinetics—0
Semi-Supervised GCN for learning Molecular Structure-Activity Relationships—0
Shape Complementarity Analysis for Objects of Arbitrary Shape—0
Shape-conditioned 3D Molecule Generation via Equivariant Diffusion Models—0
ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design—0
Spherical Distance Metrics Applied to Protein Structure Classification—0
Stabilizing Policy Gradients for Stochastic Differential Equations via Consistency with Perturbation Process—0
StriderNET: A Graph Reinforcement Learning Approach to Optimize Atomic Structures on Rough Energy Landscapes—0
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