Why is "ChEMBL" trending?

Search Interest Perspective

• DrugBank mining with machine learning reveals novel candidates for BCL-2 inhibition | Scientific Reports - Nature
• Development and Validation of a Machine Learning Model for Identifying Novel HIV Integrase Inhibitors - Cureus
• A Data Lake as Code, Featuring ChEMBL and OpenTargets - Amazon Web Services (AWS)
• Pharmacophore-driven kinase profiling applied to the PKIS2 chemogenomic dataset - Nature
• Incorrect pKa values have slipped into chemical databases and could distort drug design - Chemistry World
• Full article: The Chembl Database: A Taster for Medicinal Chemists - Taylor & Francis Online
• Kickstart a chemical graph database - Neo4j
• De novo design and bioactivity prediction of mitotic kinesin Eg5 inhibitors using MPNN and LSTM-based transfer learning - ScienceDirect.com
• De Novo Antibiotic-Like Molecule Design via Descriptor-Guided Patch-Based GANs - The Association for the Advancement of Artificial Intelligence
• Drug repurposing using meta-analysis of gene expression in Alzheimer’s disease - Frontiers
• A compound-target pairs dataset: differences between drugs, clinical candidates and other bioactive compounds - Nature
• A Dataset of Raman and Infrared Spectra as an Extension to the ChEMBL - Nature
• DrugRepo: a novel approach to repurposing drugs based on chemical and genomic features - Nature
• Exploring SureChEMBL from a drug discovery perspective - Scientific Data - Nature
• Examination of molecular space and feasible structures of bioactive components of humic substances by FTICR MS data mining in ChEMBL database - Nature
• A large-scale crop protection bioassay data set - Nature
• A large-scale dataset of in vivo pharmacology assay results - Nature
• An interaction-based drug discovery screen explains known SARS-CoV-2 inhibitors and predicts new compound scaffolds - Nature
• PharmaBench: Enhancing ADMET benchmarks with large language models - Nature
• Retrosynthetic planning with experience-guided Monte Carlo tree search - Nature
• Framework for DL-based virtual screening and predictive modeling of natural TNF-α inhibitors. - PLOS
• A case study of the application of AI to early stage drug discovery - Nature
• Accelerating Drug Discovery at Receptor.AI with NVIDIA BioNeMo Cloud APIs | NVIDIA Technical Blog - NVIDIA Developer
• QMugs, quantum mechanical properties of drug-like molecules - Nature
• fragSMILES as a chemical string notation for advanced fragment and chirality representation - Nature
• De novo generation of multi-target compounds using deep generative chemistry - Nature
• Spectral Quantum Chemistry and Infrared Resonance Library for Data-Driven Molecular Spectroscopy - Nature
• Disease coverage of human genome-wide association studies and pharmaceutical research and development - Nature
• Machine learning accelerates pharmacophore-based virtual screening of MAO inhibitors - Nature
• Automated design of multi-target ligands by generative deep learning - Nature
• Prediction of pharmacological activities from chemical structures with graph convolutional neural networks - Nature
• Targeting CB2 and TRPV1: Computational Approaches for the Identification of Dual Modulators - Frontiers
• Benchmarking compound activity prediction for real-world drug discovery applications | Communications Chemistry - Nature
• French dispatch: GTM‐based analysis of the Chimiothèque Nationale Chemical Space - Wiley Online Library
• Genetic evidence informs the direction of therapeutic modulation in drug development - Nature
• Emerging opportunities of using large language models for translation between drug molecules and indications - Nature
• Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity - Nature
• Testing the predictive power of reverse screening to infer drug targets, with the help of machine learning - Nature
• Exploration of the Chemical Space of DNA‐encoded Libraries - Pikalyova - 2022 - Molecular Informatics - Wiley Online Library
• Prediction of drug–target interactions through multi-task learning - Nature
• 67 million natural product-like compound database generated via molecular language processing - Nature
• Suspected Adverse Drug Reactions Associated with Leukotriene Receptor Antagonists Versus First Line Asthma Medications: A National Registry-Pharmacology Approach - medRxiv
• SandboxAQ Debuts Public Database of Protein-Ligand Structures and Binding Affinities - Genetic Engineering and Biotechnology News
• Utah startup Leash Bio warns AI models could 'cheat' in biology. It bets its own 'dinky' model shows the way forward - Endpoints News
• A pharmacophore-guided deep learning approach for bioactive molecular generation - Nature
• Masked graph modeling for molecule generation - Nature
• Suspected Adverse Drug Reactions of the Type 2 Antidiabetic Drug Class Dipeptidyl-Peptidase IV inhibitors (DPP4i): Can polypharmacology help explain? - medRxiv
• SMILES-based QSAR and molecular docking studies of chalcone analogues as potential anti-colon cancer - Nature
• Random Matrix Theory: The Best Classifier for prediction of Drug Binding? - Towards Data Science
• Computational Drug Target Screening through Protein Interaction Profiles - Nature