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QSAR & Combinatorial Science is a peer-reviewed journal published by Wiley, covering Computational Drug Discovery Methods, Machine Learning in Materials Science, History and advancements in chemistry.
| Publisher | Wiley |
|---|---|
| Reference style | Author–year (Chicago) Author–year — (Smith, 2023) in the text Smith, Ada, Ben Jones, and Cara Lee. 2023. "A Representative Article Title." QSAR & Combinatorial Science 12 (3): 45–58.
Formats any DOI in QSAR & Combinatorial Science style. No sign-up. |
| Publishes research in | Computational Drug Discovery Methods Machine Learning in Materials Science History and advancements in chemistry Analytical Chemistry and Chromatography Chemical Synthesis and Analysis |
| ISSN | 1611-020X |
| h-index | 63 |
| i10-index | 429 |
| Total citations | 21,897 |
| Top institutions publishing here | In-Q-Tel |
| You get | A submission-ready PDF and the editable LaTeX source — ready to submit. |
Citations each year’s papers have accumulated so far — the most recent years are still building up.
Abstract This paper emphasizes the importance of rigorous validation as a crucial, integral component of Quantitative Structure Property Relationship (QSPR) model development. We consider some examples of published QSPR models, which in spite of their high fitted accuracy for the training sets and apparent mechanistic appeal, fail rigorous validation tests, and, thus, may lack practical…
Abstract The recent REACH Policy of the European Union has led to scientists and regulators to focus their attention on establishing general validation principles for QSAR models in the context of chemical regulation (previously known as the Setubal, nowadays, the OECD principles). This paper gives a brief analysis of some principles: unambiguous algorithm, Applicability Domain…
Abstract This paper tries to explore the optimum variable selection strategy for Partial Least Squares (PLS) regression using a model dataset of cytoprotection data. The compounds of the dataset were classified using K ‐means clustering technique applied on standardized descriptor matrix and ten combinations of training and test sets were generated based on the obtained…
Abstract Although the concept of similarity is a convenient for humans, a formal definition of similarity between chemical compounds is needed to enable automatic decision‐making. The objective of similarity measures in toxicology and drug design is to allow assessment of chemical activities. The ideal similarity measure should be relevant to the activity of interest. The…
Abstract The term “click chemistry” defines a powerful set of chemical reactions that are rapid, selective, and high‐yielding. These reactions, some of which are less than 10 years old, have been applied in diverse areas, including drug discovery, materials science, and chemical biology. In chemical biology, click chemistry has been used in the selective labeling…
