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Drug Design

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Showing 351–400 of 440 papers

TitleStatusHype
Frequent Itemset-driven Search for Finding Minimum Node Separators in Complex Networks—0
FRnet-DTI: Deep Convolutional Neural Networks with Evolutionary and Structural Features for Drug-Target Interaction—0
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
Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows—0
InteractionNet: Modeling and Explaining of Noncovalent Protein-Ligand Interactions with Noncovalent Graph Neural Network and Layer-Wise Relevance Propagation—0
Interactivity: the missing link between virtual reality technology and drug discovery pipelines—0
Interpretable Multimodal Learning for Tumor Protein-Metal Binding: Progress, Challenges, and Perspectives—0
Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties—0
Inverted repeats in coronavirus SARS-CoV-2 genome and implications in evolution—0
Knowledge-aware contrastive heterogeneous molecular graph learning—0
Knowledge-based machine learning methods for macromolecular 3D structure prediction—0
Knowledge graph-enhanced molecular contrastive learning with functional prompt—0
Knowledge Guided Geometric Editing for Unsupervised Drug Design—0
Language models in molecular discovery—0
Lattice Protein Folding with Variational Annealing—0
Learning of signaling networks: molecular mechanisms—0
Learning Protein Dynamics with Metastable Switching Systems—0
Learning to design drug-like molecules in three-dimensional space using deep generative models—0
Learning to Search for Fast Maximum Common Subgraph Detection—0
Learning to SMILE(S)—0
Leveraging Active Subspaces to Capture Epistemic Model Uncertainty in Deep Generative Models for Molecular Design—0
Leveraging Latent Evolutionary Optimization for Targeted Molecule Generation—0
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks—0
Leveraging Sequence Purification for Accurate Prediction of Multiple Conformational States with AlphaFold2—0
Linear to Neural Networks Regression: QSPR of Drugs via Degree-Distance Indices—0
Generation of 3D Molecules in Pockets via Language Model—0
Literature Review: Graph Kernels in Chemoinformatics—0
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