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Drug Design

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Showing 226–250 of 440 papers

TitleStatusHype
AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design—0
AlphaFold2 for protein structure prediction: Best practices and critical analyses—0
DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization—0
Stabilizing Policy Gradients for Stochastic Differential Equations via Consistency with Perturbation Process—0
DeepBioisostere: Discovering Bioisosteres with Deep Learning for a Fine Control of Multiple Molecular Properties—0
Rethinking Specificity in SBDD: Leveraging Delta Score and Energy-Guided Diffusion—0
Exploring Gene Regulatory Interaction Networks and predicting therapeutic molecules for Hypopharyngeal Cancer and EGFR-mutated lung adenocarcinoma—0
Structure-Based Drug Design via 3D Molecular Generative Pre-training and Sampling—0
Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge—0
Learning big logical rules by joining small rulesCode0
Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation—0
Quantum-Inspired Machine Learning for Molecular Docking—0
DeepRLI: A Multi-objective Framework for Universal Protein--Ligand Interaction PredictionCode0
Rigid Protein-Protein Docking via Equivariant Elliptic-Paraboloid Interface PredictionCode0
Empirical Evidence for the Fragment level Understanding on Drug Molecular Structure of LLMsCode0
Deep Manifold Transformation for Protein Representation Learning—0
Hybrid quantum cycle generative adversarial network for small molecule generation—0
Cellular forgetting, desensitisation, stress and aging in signalling networks. When do cells refuse to learn more?—0
PlayMolecule Viewer: a toolkit for the visualization of molecules and other data—0
CrossBind: Collaborative Cross-Modal Identification of Protein Nucleic-Acid-Binding ResiduesCode0
Automating reward function configuration for drug design—0
NovoMol: Recurrent Neural Network for Orally Bioavailable Drug Design and Validation on PDGFRα ReceptorCode0
From Byte to Bench to Bedside: Molecular Dynamics Simulations and Drug Discovery—0
GlycoNMR: Dataset and benchmarks for NMR chemical shift prediction of carbohydrates with graph neural networks—0
Docking-based generative approaches in the search for new drug candidates—0
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