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When drug discovery meets web search: Learning to Rank for ligand-based virtual screening JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics |
RetroRanker: leveraging reaction changes to improve retrosynthesis prediction through re-ranking JOURNAL ARTICLE published 8 June 2023 in Journal of Cheminformatics |
SIME: synthetic insight-based macrolide enumerator to generate the V1B library of 1 billion macrolides JOURNAL ARTICLE published December 2020 in Journal of Cheminformatics |
An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification JOURNAL ARTICLE published 23 November 2023 in Journal of Cheminformatics |
One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data JOURNAL ARTICLE published 29 October 2022 in Journal of Cheminformatics Research funded by Agence Nationale de Recherches (2019 CE14 OCHRE) |
SkinSensDB: a curated database for skin sensitization assays JOURNAL ARTICLE published December 2017 in Journal of Cheminformatics Research funded by National Health Research Institutes of Taiwan (NHRI-105A1-PDCO-0316164) | Ministry of Science and Technology, Taiwan (MOST104-2221-E-037-001-MY3,MOST104-2320-B-037-032-MY2) | Kaohsiung Medical University Research Foundation (KMU-M105005) | NSYSU-KMU Joint Research Project (NSYSUKMU105-I007) | Research Center for Environmental Medicine (KMU-TP104A25) |
CLOUD – CeMM library of unique drugs JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics |
vSDC: a method to improve early recognition in virtual screening when limited experimental resources are available JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics Research funded by Association Instituts Carnot (FR) (ANR-11-CARN-008-01) |
Finding the K best synthesis plans JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics Research funded by Natur og Univers, Det Frie Forskningsr&x00E5;d (DK) (DFF-7014-00041,DFF-7014-00041,DFF-1323-00247,DFF-1323-00247) | European Cooperation in Science and Technology (CM1304) | Volkswagen Foundation (I/82719) |
iDrug: a web-accessible and interactive drug discovery and design platform JOURNAL ARTICLE published December 2014 in Journal of Cheminformatics |
Visual analytics in cheminformatics: user-supervised descriptor selection for QSAR methods JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics |
Large-scale virtual screening on public cloud resources with Apache Spark JOURNAL ARTICLE published December 2017 in Journal of Cheminformatics |
A novel descriptor based on atom-pair properties JOURNAL ARTICLE published December 2017 in Journal of Cheminformatics |
Evaluation of deep and shallow learning methods in chemogenomics for the prediction of drugs specificity JOURNAL ARTICLE published December 2020 in Journal of Cheminformatics |
Mining chemical information from open patents JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics |
Drug repositioning: a machine-learning approach through data integration JOURNAL ARTICLE published December 2013 in Journal of Cheminformatics |
Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics |
Making SharePoint® Chemically Aware™ JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics |
Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretability JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics |
MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics Research funded by National Science Foundation (MCB-1153357) | National Science Foundation (MCB-1153413) | National Science Foundation (MCB-1153491) | National Institutes of Health (U24 DK097154) |