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CIIPro: a new read-across portal to fill data gaps using public large-scale chemical and biological data.
Bioinformatics. 2017 Feb 1;33(3):464-466. doi: 10.1093/bioinformatics/btw640.
2
Using a hybrid read-across method to evaluate chemical toxicity based on chemical structure and biological data.
Ecotoxicol Environ Saf. 2019 Aug 30;178:178-187. doi: 10.1016/j.ecoenv.2019.04.019. Epub 2019 Apr 17.
3
High-Throughput Screening Assay Profiling for Large Chemical Databases.
Methods Mol Biol. 2022;2474:125-132. doi: 10.1007/978-1-0716-2213-1_12.
4
Nonanimal Models for Acute Toxicity Evaluations: Applying Data-Driven Profiling and Read-Across.
Environ Health Perspect. 2019 Apr;127(4):47001. doi: 10.1289/EHP3614.
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Enalos Suite: New Cheminformatics Platform for Drug Discovery and Computational Toxicology.
Methods Mol Biol. 2018;1800:287-311. doi: 10.1007/978-1-4939-7899-1_14.
6
Testing computational toxicology models with phytochemicals.
Mol Nutr Food Res. 2010 Feb;54(2):186-94. doi: 10.1002/mnfr.200900259.
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Molecular Similarity in Computational Toxicology.
Methods Mol Biol. 2018;1800:171-179. doi: 10.1007/978-1-4939-7899-1_7.
8
Computational toxicology: Its essential role in reducing drug attrition.
Hum Exp Toxicol. 2015 Dec;34(12):1304-9. doi: 10.1177/0960327115605440.
10
Profiling animal toxicants by automatically mining public bioassay data: a big data approach for computational toxicology.
PLoS One. 2014 Jun 20;9(6):e99863. doi: 10.1371/journal.pone.0099863. eCollection 2014.

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"intelligent Read Across (iRA)"- A tool for read-across-based toxicity prediction of nanoparticles.
Comput Struct Biotechnol J. 2025 Jul 17;29:186-200. doi: 10.1016/j.csbj.2025.07.032. eCollection 2025.
2
Integrating Concentration-Dependent Toxicity Data and Toxicokinetics To Inform Hepatotoxicity Response Pathways.
Environ Sci Technol. 2023 Aug 22;57(33):12291-12301. doi: 10.1021/acs.est.3c02792. Epub 2023 Aug 11.
3
Data-Driven Quantitative Structure-Activity Relationship Modeling for Human Carcinogenicity by Chronic Oral Exposure.
Environ Sci Technol. 2023 Apr 25;57(16):6573-6588. doi: 10.1021/acs.est.3c00648. Epub 2023 Apr 11.
4
Mechanism-driven modeling of chemical hepatotoxicity using structural alerts and an in vitro screening assay.
J Hazard Mater. 2022 Aug 15;436:129193. doi: 10.1016/j.jhazmat.2022.129193. Epub 2022 May 20.
5
Predicting Prenatal Developmental Toxicity Based On the Combination of Chemical Structures and Biological Data.
Environ Sci Technol. 2022 May 3;56(9):5984-5998. doi: 10.1021/acs.est.2c01040. Epub 2022 Apr 22.
7
High-Throughput Screening Assay Profiling for Large Chemical Databases.
Methods Mol Biol. 2022;2474:125-132. doi: 10.1007/978-1-0716-2213-1_12.
8
Construction of a Virtual Opioid Bioprofile: A Data-Driven QSAR Modeling Study to Identify New Analgesic Opioids.
ACS Sustain Chem Eng. 2021 Mar 15;9(10):3909-3919. doi: 10.1021/acssuschemeng.0c09139. Epub 2021 Mar 4.
9
Advancing computer-aided drug discovery (CADD) by big data and data-driven machine learning modeling.
Drug Discov Today. 2020 Sep;25(9):1624-1638. doi: 10.1016/j.drudis.2020.07.005. Epub 2020 Jul 11.

本文引用的文献

1
Predictive Modeling of Estrogen Receptor Binding Agents Using Advanced Cheminformatics Tools and Massive Public Data.
Front Environ Sci. 2016 Mar;4. doi: 10.3389/fenvs.2016.00012. Epub 2016 Mar 8.
2
Toward Good Read-Across Practice (GRAP) guidance.
ALTEX. 2016;33(2):149-66. doi: 10.14573/altex.1601251. Epub 2016 Feb 11.
3
Supporting read-across using biological data.
ALTEX. 2016;33(2):167-82. doi: 10.14573/altex.1601252. Epub 2016 Feb 11.
5
Developing Enhanced Blood-Brain Barrier Permeability Models: Integrating External Bio-Assay Data in QSAR Modeling.
Pharm Res. 2015 Sep;32(9):3055-65. doi: 10.1007/s11095-015-1687-1. Epub 2015 Apr 11.
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Read-across approaches--misconceptions, promises and challenges ahead.
ALTEX. 2014;31(4):387-96. doi: 10.14573/altex.1410071.
7
Big data in chemical toxicity research: the use of high-throughput screening assays to identify potential toxicants.
Chem Res Toxicol. 2014 Oct 20;27(10):1643-51. doi: 10.1021/tx500145h. Epub 2014 Sep 16.
8
Profiling animal toxicants by automatically mining public bioassay data: a big data approach for computational toxicology.
PLoS One. 2014 Jun 20;9(6):e99863. doi: 10.1371/journal.pone.0099863. eCollection 2014.
9
Critical evaluation of human oral bioavailability for pharmaceutical drugs by using various cheminformatics approaches.
Pharm Res. 2014 Apr;31(4):1002-14. doi: 10.1007/s11095-013-1222-1. Epub 2013 Dec 3.
10
Integrative chemical-biological read-across approach for chemical hazard classification.
Chem Res Toxicol. 2013 Aug 19;26(8):1199-208. doi: 10.1021/tx400110f. Epub 2013 Aug 5.

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