The ChEMBL database in 2017

Abstract

ChEMBL is an open large-scale bioactivity database (https://www.ebi.ac.uk/chembl), previously described in the 2012 and 2014 Nucleic Acids Research Database Issues. Since then, alongside the continued extraction of data from the medicinal chemistry literature, new sources of bioactivity data have also been added to the database. These include: deposited data sets from neglected disease screening; crop protection data; drug metabolism and disposition data and bioactivity data from patents. A number of improvements and new features have also been incorporated. These include the annotation of assays and targets using ontologies, the inclusion of targets and indications for clinical candidates, addition of metabolic pathways for drugs and calculation of structural alerts. The ChEMBL data can be accessed via a web-interface, RDF distribution, data downloads and RESTful web-services.

Network‐based Approaches in Pharmacology

“…Multi‐target pharmacology exploration increases with readily available information, linking the relationships between the entire chemical and target spaces. Thanks to the homogenization of data archives and mining, knowledge of protein‐ligand binding data is increasing at an amazing rate, including two notable major publicly available databases, ChEMBL and PubChem . This step of drug‐target interactions annotation is the foundation of a pharmacological analysis, as the assessment of clinical efficacy and adverse effects of drugs begins at the molecular level, involves complex biological networks and is ultimately measured by clinical outcomes at the level of the whole organism.…”

Prediction of the Health Effects of Food Peptides and Elucidation of the Mode‐of‐action Using Multi‐task Graph Convolutional Neural Network

“…Chemical structures and amino acid sequences of peptides were obtained from the ChEMBL, [29] DrugBank, [30] and PepBDB databases. [31] In this study, we used only peptides for which chemical structure data with certain file formats (e. g., sdf,fasta, and pdb) were available.…”

Computer-aided drug design: time to play with novel chemical matter

“…The emergence of cryo-electron microscopy ensures that structural information will continue to grow at a fast rate in the years to come [15]. On the ligand side, several initiatives are making it ever easier to access and use wellcurated bioactivity data [16,17].…”