Results 51 to 60 of about 24,906 (269)
Towards automatic classification within the ChEBI ontology [PDF]
, 2009 *Background* Appearing in a wide variety of contexts, biochemical 'small molecules' are a core element of biomedical data. Chemical ontologies, which provide stable identifiers and a shared vocabulary for use in referring to such ...
Christoph Steinbeck +3 more
core +2 more sources
Grand challenges for cheminformatics [PDF]
Journal of Cheminformatics, 2009 Welcome to the Journal of Cheminformatics. We are proud to be associated with a field that has a history longer than most applied computational disciplines; that has elegantly solved so many basic (and not so basic) problems; that has a reputation for intellectual rigor and good-naturedness; that has hundreds of scholarly articles published; and that ...
openaire +3 more sources
Molecular representations in bio-cheminformatics
Memetic ComputingMolecular representations have essential roles in bio-cheminformatics as they facilitate the growth of machine learning applications in numerous sub-domains of biology and chemistry, especially drug discovery.
T. Nguyen-Vo +3 more
semanticscholar +1 more source
QUIMIOINFORMÁTICA: UMA INTRODUÇÃO
Química NovaCheminformatics is an interdisciplinary field between chemistry and informatics, which has evolved considerably since its inception in the 1960s. Initially, the cheminformatics community dealt primarily with practical and technical aspects of chemical ...
Vinicius M. Alves +3 more
doaj +1 more source
Proteins: Structure, Function, and Bioinformatics, 2022 The emergence of the severe acute respiratory syndrome coronavirus‐2 (SARS‐CoV‐2) with the most contagious variants, alpha (B.1.1.7), beta (B.1.351), delta (B.1.617.2), and Omicron (B.1.1.529) has continuously added a higher number of morbidity and ...
S. S. Swain +5 more
semanticscholar +1 more source
SBE13, a newly identified inhibitor of inactive polo-like kinase 1 [PDF]
, 2010 Poster presentation at 5th German Conference on Cheminformatics: 23. CIC-Workshop Goslar, Germany. 8-10 November 2009 Protein kinases are important targets for drug development.
B Spänkuch +5 more
core +3 more sources
Journal of Cheminformatics, 2019 Recently Bosc et al. (J Cheminform 11(1): 4, 2019), published an article describing a case study that directly compares conformal predictions with traditional QSAR methods for large-scale predictions of target-ligand binding. We consider this study to be
Damjan Krstajic
doaj +1 more source
Pharmaceutics, 2022 The acquisition of penicillin-binding protein (PBP) 2a in resistant strains of Staphylococcus aureus allows for the continuous production of cell walls even after the inactivation of intrinsic PBPs. Thus, the discovery of novel therapeutics with enhanced
J. O. Aribisala, S. Sabiu
semanticscholar +1 more source
Artificial Intelligence in the Life SciencesConformal Prediction (CP) is a distribution-free Machine Learning (ML) framework that has been developed in the last ∼25 years to provide well calibrated prediction subsets/intervals that include the true label with a user pre-defined probability, only ...
Mario Astigarraga +2 more
doaj +1 more source
Rapid prediction of NMR spectral properties with quantified uncertainty [PDF]
, 2018 open access articleAccurate calculation of specific spectral properties for NMR is an important step for molecular structure elucidation. Here we report the development of a novel machine learning technique for accurately predicting chemical shifts of ...
Jonas, Eric, Kuhn, Stefan
core +1 more source