ChEMBL

ChEMBL is a database that contains molecular data used to evaluate the drug-likeness and effectiveness of generated compounds in drug discovery.

Papers using ChEMBL (33)

What Molecular Structure Cannot Tell Us: A Taxonomy of Explainability Gaps in GNN-Based Drug Toxicity Prediction2026Uncertainty-aware hybrid deep generative framework for robust and explainable drug discovery2026 · 1 citesTransformers for molecular property prediction: Domain adaptation efficiently improves performance2025 · 2 citesEfficient Machine Learning Approach for Yield Prediction in Chemical Reactions2025 · 2 citesGraph Diffusion Transformers are In-Context Molecular Designers2025 · 1 citesCOMET:Combined Matrix for Elucidating Targets2024 · 1 citesA Personalized Generative AI Model for Diabetes Drug Discovery: Integrating Molecular and Clinical Data Using Variational Autoencoders (VAE)2026Using AI to Speed Up Early Drug Discovery through Better Target and Compound Analysis2026Rhizome OS-1: Rhizome's Semi-Autonomous Operating System for Small Molecule Drug Discovery2026Predicting Activity Cliffs for Autonomous Medicinal Chemistry2026Exploring Drug Safety Through Knowledge Graphs: Protein Kinase Inhibitors as a Case Study2026G2DR: A Genotype-First Framework for Genetics-Informed Target Prioritization and Drug Repurposing2026Transformer-Based Approach for Automated Functional Group Replacement in Chemical Compounds2026Accelerating Large-Scale Cheminformatics Using a Byte-Offset Indexing Architecture for Terabyte-Scale Data Integration2026Rep3Net: An Approach Exploiting Multimodal Representation for Molecular Bioactivity Prediction2025Clever Hans in Chemistry: Chemist Style Signals Confound Activity Prediction on Public Benchmarks2025QSAR-Guided Generative Framework for the Discovery of Synthetically Viable Odorants2025Diagnosing Heteroskedasticity and Resolving Multicollinearity Paradoxes in Physicochemical Property Prediction2025S$^2$Drug: Bridging Protein Sequence and 3D Structure in Contrastive Representation Learning for Virtual Screening2025AssayMatch: Learning to Select Data for Molecular Activity Models2025Thin Bridges for Drug Text Alignment: Lightweight Contrastive Learning for Target Specific Drug Retrieval2025Decoding the dark proteome: Deep learning-enabled discovery of druggable enzymes in Wuchereria bancrofti2025CL-MFAP: A Contrastive Learning-Based Multimodal Foundation Model for Molecular Property Prediction and Antibiotic Screening2025VECT-GAN: A variationally encoded generative model for overcoming data scarcity in pharmaceutical science2025Emerging Opportunities of Using Large Language Models for Translation Between Drug Molecules and Indications2024 · 22 citesSubstructure-Atom Cross Attention for Molecular Representation Learning2022 · 2 citesADMEOOD: Out-of-Distribution Benchmark for Drug Property Prediction2023 · 2 citesSmiles2Dock: an open large-scale multi-task dataset for ML-based molecular docking2024 · 2 citest-SMILES: A Scalable Fragment-based Molecular Representation Framework for De Novo Molecule Generation2023 · 1 citesObjective-Agnostic Enhancement of Molecule Properties via Multi-Stage VAE2023 · 1 citesHybrid Approach to Identify Druglikeness Leading Compounds against COVID-19 3CL Protease2022Improving Molecule Properties Through 2-Stage VAE2022An Open Quantum Chemistry Property Database of 120 Kilo Molecules with 20 Million Conformers2024