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Drug Design

Papers

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Showing 151–200 of 440 papers

TitleStatusHype
SynFlowNet: Design of Diverse and Novel Molecules with Synthesis ConstraintsCode2
Optimized Drug Design using Multi-Objective Evolutionary Algorithms with SELFIES—0
Leveraging Active Subspaces to Capture Epistemic Model Uncertainty in Deep Generative Models for Molecular Design—0
Deep Lead Optimization: Leveraging Generative AI for Structural Modification—0
Mamba-360: Survey of State Space Models as Transformer Alternative for Long Sequence Modelling: Methods, Applications, and ChallengesCode2
ControlMol: Adding Substructure Control To Molecule Diffusion Models—0
Protein language models are performant in structure-free virtual screeningCode1
MolCRAFT: Structure-Based Drug Design in Continuous Parameter SpaceCode2
Multi-objective generative AI for designing novel brain-targeting small molecules—0
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
PPFlow: Target-aware Peptide Design with Torsional Flow MatchingCode2
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
DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug DesignCode2
Graph Diffusion Policy OptimizationCode1
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
A Survey of Generative AI for de novo Drug Design: New Frontiers in Molecule and Protein GenerationCode2
Learning big logical rules by joining small rulesCode0
Endowing Protein Language Models with Structural KnowledgeCode1
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
Binding-Adaptive Diffusion Models for Structure-Based Drug DesignCode1
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
De novo Drug Design using Reinforcement Learning with Multiple GPT AgentsCode1
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
DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand DockingCode1
Docking-based generative approaches in the search for new drug candidates—0
Accelerating Inference in Molecular Diffusion Models with Latent Representations of Protein StructureCode1
Computational Explorations in Biomedicine: Unraveling Molecular Dynamics for Cancer, Drug Delivery, and Biomolecular Insights using LAMMPS Simulations—0
STRIDE: Structure-guided Generation for Inverse Design of Molecules—0
Delta Score: Improving the Binding Assessment of Structure-Based Drug Design Methods—0
Conformal Drug Property Prediction with Density Estimation under Covariate Shift—0
Docking Peptides into HIV/FIV Protease with Deep Learning and Focused Peptide Docking Methods—0
ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings AlignmentCode1
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry—0
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