New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques-Reference-Cited by-同舟云学术

New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques

Published:2019-09-16 Issue:10 Volume:59 Page:4070-4076
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Ambure Pravin¹^ORCID,Gajewicz-Skretna Agnieszka²^ORCID,Cordeiro M. Natalia D. S.¹^ORCID,Roy Kunal³^ORCID

Affiliation:

1. LAQV@REQUIMTE/Department of Chemistry and Biochemistry, University of Porto, 4169-007 Porto, Portugal

2. Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, Gdansk 80-308, Poland

3. Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India

Funder

University Grants Commission

Narodowe Centrum Nauki

Funda??o para a Ci?ncia e a Tecnologia

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00476

Reference34 articles.

1. The History and Development of Quantitative Structure-Activity Relationships (QSARs)

2. Applications of Chemoinformatics in Predictive Toxicology for Regulatory Purposes, Especially in the Context of the EU REACH Legislation

3. Best Practices for QSAR Model Development, Validation, and Exploitation

Cited by 49 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. How safe are wild-caught salmons exposed to various industrial chemicals? First ever in silico models for salmon toxicity data gaps filling;Journal of Hazardous Materials;2024-09

2. Machine learning for automating subjective clinical assessment of gait impairment in people with acquired brain injury – a comparison of an image extraction and classification system to expert scoring;Journal of NeuroEngineering and Rehabilitation;2024-07-23

3. Cytotoxicity prediction of nano metal oxides on different lung cells via Nano-QSAR;Environmental Pollution;2024-03

4. First report on the QSAR modelling and multistep virtual screening of the inhibitors of nonstructural protein Nsp14 of SARS-CoV-2: Reducing unnecessary chemical synthesis and experimental tests;Arabian Journal of Chemistry;2024-03

5. First report on chemometric modeling of tilapia fish aquatic toxicity to organic chemicals: Toxicity data gap filling;Science of The Total Environment;2024-01