Results 1 - 20 of 1,449 for All Library Resources
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| Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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LIT-PCBA: An Unbiased Dataset for Machine Learning and Virtual ScreeningJournal of chemical information and modeling, 2020-09, Vol.60 (9), p.4263-4273 [Peer Reviewed Journal]Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1549-9596 ;EISSN: 1549-960X ;DOI: 10.1021/acs.jcim.0c00155Digital Resources/Online E-Resources |
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Evaluating the benefits of data fusion and PARAFAC for the chemometric analysis of FT-ICR MS datasets from gas oil samplesEnergy & fuels, 2020-07, Vol.34 (7), p.8195-8205 [Peer Reviewed Journal]Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 0887-0624 ;EISSN: 1520-5029 ;DOI: 10.1021/acs.energyfuels.0c01104Digital Resources/Online E-Resources |
| 3 |
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PubChem 2023 updateNucleic acids research, 2023-01, Vol.51 (D1), p.D1373-D1380 [Peer Reviewed Journal]Published by Oxford University Press on behalf of Nucleic Acids Research 2022. ;Published by Oxford University Press on behalf of Nucleic Acids Research 2022. 2023 ;ISSN: 0305-1048 ;EISSN: 1362-4962 ;DOI: 10.1093/nar/gkac956 ;PMID: 36305812Full text available |
| 4 |
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Generative topographic mapping in drug designDrug discovery today. Technologies, 2019-12, Vol.32-33, p.99-107 [Peer Reviewed Journal]Attribution - NonCommercial ;ISSN: 1740-6749 ;EISSN: 1740-6749 ;DOI: 10.1016/j.ddtec.2020.06.003Digital Resources/Online E-Resources |
| 5 |
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Prompt engineering of GPT-4 for chemical research: what can/cannot be done?Science and technology of advanced materials. Methods, 2023-12, Vol.3 (1) [Peer Reviewed Journal]ISSN: 2766-0400 ;EISSN: 2766-0400 ;DOI: 10.1080/27660400.2023.2260300Full text available |
| 6 |
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On the frustration to predict binding affinities from protein-ligand structures with deep neural networksJournal of medicinal chemistry, 2022-06, Vol.65 (11), p.7946-7958 [Peer Reviewed Journal]Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 0022-2623 ;EISSN: 1520-4804 ;DOI: 10.1021/acs.jmedchem.2c00487Digital Resources/Online E-Resources |
| 7 |
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The impact of in silico screening in the discovery of novel and safer drug candidatesPharmacology & therapeutics (Oxford), 2017-07, Vol.175, p.47-66 [Peer Reviewed Journal]Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 0163-7258 ;EISSN: 1879-016X ;DOI: 10.1016/j.pharmthera.2017.02.034Digital Resources/Online E-Resources |
| 8 |
Material Type: Article
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Bioactivity descriptors for uncharacterized chemical compoundsThe Author(s) 2021. Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess ;ISSN: 2041-1723 ;EISSN: 2041-1723 ;DOI: 10.1038/s41467-021-24150-4Full text available |
| 9 |
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Computation of Degree-Based Numerical Descriptors of Porous GrapheneLetters in Applied NanoBioScience, 2023-12, Vol.12 (4), p.117ISSN: 2284-6808 ;EISSN: 2284-6808 ;DOI: 10.33263/LIANBS124.117Full text available |
| 10 |
Material Type: Article
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ML meets MLn: Machine learning in ligand promoted homogeneous catalysisArtificial intelligence chemistry, 2023-12, Vol.1 (2), p.100006 [Peer Reviewed Journal]EISSN: 2949-7477 ;DOI: 10.1016/j.aichem.2023.100006Digital Resources/Online E-Resources |
| 11 |
Material Type: Article
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Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark setJournal of cheminformatics, 2017-08, Vol.9 (1), p.45-45, Article 45 [Peer Reviewed Journal]The Author(s) 2017 ;COPYRIGHT 2017 BioMed Central Ltd. ;Journal of Cheminformatics is a copyright of Springer, 2017. ;ISSN: 1758-2946 ;EISSN: 1758-2946 ;DOI: 10.1186/s13321-017-0232-0 ;PMID: 29086168Full text available |
| 12 |
Material Type: Article
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A Deep Learning Approach to Antibiotic DiscoveryCell, 2020-02, Vol.180 (4), p.688-702.e13 [Peer Reviewed Journal]2020 Elsevier Inc. ;Copyright © 2020 Elsevier Inc. All rights reserved. ;ISSN: 0092-8674 ;EISSN: 1097-4172 ;DOI: 10.1016/j.cell.2020.01.021 ;PMID: 32084340Full text available |
| 13 |
Material Type: Article
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IChem:AVersatile Toolkit for Detecting, Comparing, and Predicting Protein-Ligand InteractionsChemMedChem, 2017-11 [Peer Reviewed Journal]Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1860-7179 ;EISSN: 1860-7187 ;DOI: 10.1002/cmdc.201700505Digital Resources/Online E-Resources |
| 14 |
Material Type: Article
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Chemometric pre-processing can negatively affect the performance of near-infrared spectroscopy models for fruit quality predictionTalanta (Oxford), 2021-07, Vol.229 [Peer Reviewed Journal]Attribution - NonCommercial - NoDerivatives ;ISSN: 0039-9140 ;EISSN: 1873-3573 ;DOI: 10.1016/j.talanta.2021.122303Digital Resources/Online E-Resources |
| 15 |
Material Type: Article
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PKIDB: A Curated, Annotated and Updated Database of Protein Kinase Inhibitors in Clinical TrialsMolecules (Basel, Switzerland), 2018-04, Vol.23 (4) [Peer Reviewed Journal]Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1420-3049 ;EISSN: 1420-3049 ;DOI: 10.3390/molecules23040908Full text available |
| 16 |
Material Type: Article
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KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry resultsJournal of computational chemistry, 2014-01, Vol.35 (1), p.82-93 [Peer Reviewed Journal]Copyright © 2013 Wiley Periodicals, Inc. ;2013 Wiley Periodicals, Inc. ;Copyright Wiley Subscription Services, Inc. Jan 5, 2014 ;Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 0192-8651 ;EISSN: 1096-987X ;DOI: 10.1002/jcc.23470 ;PMID: 24190715 ;CODEN: JCCHDDFull text available |
| 17 |
Material Type: Article
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Accelerating Metabolite Identification in Natural Product Research: Toward an Ideal Combination of Liquid Chromatography–High-Resolution Tandem Mass Spectrometry and NMR Profiling, in Silico Databases, and ChemometricsAnalytical chemistry (Washington), 2019-01, Vol.91 (1), p.704-742 [Peer Reviewed Journal]Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 0003-2700 ;EISSN: 1520-6882 ;DOI: 10.1021/acs.analchem.8b05112Digital Resources/Online E-Resources |
| 18 |
Material Type: Article
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QSAR without bordersChemical Society reviews, 2020-06, Vol.49 (11), p.3525-3564 [Peer Reviewed Journal]Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 0306-0012 ;EISSN: 1460-4744 ;DOI: 10.1039/D0CS00098ADigital Resources/Online E-Resources |
| 19 |
Material Type: Article
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A critical overview of computational approaches employed for COVID-19 drug discoveryChemical Society Reviews, 2021-08, Vol.50 (16), p.9121-9151 [Peer Reviewed Journal]2021. Notwithstanding the ProQuest Terms and conditions, you may use this content in accordance with the associated terms available at https://pubs.rsc.org/en/Journals/ArticleCollectionLanding?themeId=1eac56a1-4121-43c5-b3ec-3d6f9d9226fb&journalName. ;Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 0306-0012 ;EISSN: 1460-4744 ;DOI: 10.1039/D0CS01065KDigital Resources/Online E-Resources |
| 20 |
Material Type: Article
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The Next Generation Blueprint of Computational Toxicology at the U.S. Environmental Protection AgencyToxicological sciences, 2019-06, Vol.169 (2), p.317-332 [Peer Reviewed Journal]Published by Oxford University Press on behalf of the Society of Toxicology 2019. 2019 ;Published by Oxford University Press on behalf of the Society of Toxicology 2019. ;ISSN: 1096-6080 ;EISSN: 1096-0929 ;DOI: 10.1093/toxsci/kfz058 ;PMID: 30835285Full text available |
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