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Drug Design

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Showing 201–250 of 440 papers

TitleStatusHype
Diff4VS: HIV-inhibiting Molecules Generation with Classifier Guidance Diffusion for Virtual ScreeningCode0
Decomposed Direct Preference Optimization for Structure-Based Drug Design—0
Antibody DomainBed: Out-of-Distribution Generalization in Therapeutic Protein Design—0
Token-Mol 1.0: Tokenized drug design with large language model—0
Leveraging Latent Evolutionary Optimization for Targeted Molecule Generation—0
DCI: An Accurate Quality Assessment Criteria for Protein Complex Structure Models—0
YZS-model: A Predictive Model for Organic Drug Solubility Based on Graph Convolutional Networks and Transformer-AttentionCode0
Molecular Diffusion Models with Virtual Receptors—0
A Comprehensive Review of Emerging Approaches in Machine Learning for De Novo PROTAC Design—0
Explainable Machine Learning and Deep Learning Models for Predicting TAS2R-Bitter Molecule Interactions—0
Geometric-informed GFlowNets for Structure-Based Drug Design—0
From Theory to Therapy: Reframing SBDD Model Evaluation via Practical MetricsCode0
SemlaFlow -- Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching—0
Diffusion Models in De Novo Drug Design—0
Predicting solvation free energies with an implicit solvent machine learning potentialCode0
Retro-prob: Retrosynthetic Planning Based on a Probabilistic Model—0
PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling—0
Guided Multi-objective Generative AI to Enhance Structure-based Drug DesignCode0
Improving Targeted Molecule Generation through Language Model Fine-Tuning Via Reinforcement Learning—0
DrugLLM: Open Large Language Model for Few-shot Molecule Generation—0
Optimized Drug Design using Multi-Objective Evolutionary Algorithms with SELFIES—0
Deep Lead Optimization: Leveraging Generative AI for Structural Modification—0
Leveraging Active Subspaces to Capture Epistemic Model Uncertainty in Deep Generative Models for Molecular Design—0
ControlMol: Adding Substructure Control To Molecule Diffusion Models—0
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
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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