In October 2024 we celebrated the 15th anniversary of the first launch of ChEMBL, Europe's most impactful, open-access drug discovery database, hosted by EMBL's European Bioinformatics Institute (EMBL-EBI). This is a good moment to reflect on ChEMBL's history, the role that ChEMBL plays in Cheminformatics and Drug Discovery as well as innovations accelerated using data extracted from it. The review closes by discussing current challenges and possible directions that need to be taken to guarantee that ChEMBL continues to be the pioneering resource for highly curated, open bioactivity data on the European continent and beyond.
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Privileged natural product compound classes for anti-inflammatory drug development.
Nat Prod Rep
March 2025
Department of Pharmacy and Pharmaceutical Sciences, National University of Singapore, 18 Science Drive 4, 117543, Singapore.
Covering: up to early 2025Privileged compound classes of anti-inflammatory natural products are those where there are many reported members that possess anti-inflammatory properties. The identification of these classes is of particular relevance to drug discovery, as they could serve as valuable starting points in developing effective and safe anti-inflammatory agents. The privileged compound classes of natural products include the polyphenols, coumarins, labdane diterpenoids, sesquiterpene lactones, isoquinoline and indole alkaloids, each offering a variety of molecular scaffolds and functional groups that enable diverse interactions with biological targets.
View Article and Find Full Text PDFParallelized Droplet Vitrification for Single-Run Vitrification of Hepatocytes from an Entire Rat Liver.
ACS Appl Mater Interfaces
March 2025
Center for Engineering in Medicine and Surgery, Massachusetts General Hospital and Harvard Medical School, Boston, Massachusetts 02114, United States.
Drug discovery pipelines rely on the availability of isolated primary hepatocytes for investigating potential hepatotoxicity prior to clinical application. These hepatocytes are isolated from livers rejected for transplantation and subsequently cryopreserved for later usage. The gold standard cryopreservation technique, slow-freezing, is a labor-intensive process with significant poststorage viability loss.
View Article and Find Full Text PDFExploring the underlying molecular connections: a bioinformatics approach to link melanoma and Parkinson's disease.
Front Genet
February 2025
Department of Reparative and Reconstructive Surgery, Second Affiliated Hospital of Dalian Medical University, Dalian, Liaoning, China.
Introduction: Melanoma, a highly aggressive form of skin cancer, and Parkinson's disease (PD), a progressive neurodegenerative disorder, have been epidemiologically linked, showing a positive association that suggests a shared etiology. This association implies that individuals with one condition may have an increased risk of developing the other. However, the specific molecular mechanisms underlying this relationship remain unclear.
View Article and Find Full Text PDFPredictive Insights Into Bioactive Compounds from Streptomyces as Inhibitors of SARS-CoV-2 Mutant Strains by Receptor Binding Domain: Molecular Docking and Dynamics Simulation Approaches.
Iran J Pharm Res
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Cellular and Molecular Research Center, Qom University of Medical Sciences, Qom, Iran.
Background: The receptor-binding domain (RBD) of the spike protein of SARS-CoV-2 interacts with the angiotensin-converting enzyme 2 (ACE2) receptor in humans. To date, numerous SARS-CoV-2 variants, particularly those involving mutations in the RBD, have been identified. These variants exhibit differences in transmission, pathogenicity, diagnostics, and vaccine efficacy.
View Article and Find Full Text PDFRevisiting the druggable genome using predicted structures and data mining.
NPJ Drug Discov
March 2025
Department of Pediatrics, University of California, San Diego, La Jolla, CA USA.
Identification of novel drug targets is a key component of modern drug discovery. While antimalarial targets are often identified through the mechanism of action studies on phenotypically derived inhibitors, this method tends to be time- and resource-consuming. The discoverable target space is also constrained by existing compound libraries and phenotypic assay conditions.
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