Search Page
Save citations to file
Email citations
Send citations to clipboard
Add to Collections
Add to My Bibliography
Create a file for external citation management software
Your saved search
Your RSS Feed
Filters
Results by year
Table representation of search results timeline featuring number of search results per year.
Year | Number of Results |
---|---|
2019 | 1 |
2020 | 2 |
2021 | 1 |
2024 | 0 |
Search Results
4 results
Results by year
Filters applied: . Clear all
Page 1
Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization.
J Cheminform. 2021 Oct 2;13(1):76. doi: 10.1186/s13321-021-00554-8.
J Cheminform. 2021.
PMID: 34600576
Free PMC article.
EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation.
Leguy J, Cauchy T, Glavatskikh M, Duval B, Da Mota B.
Leguy J, et al.
J Cheminform. 2020 Sep 16;12(1):55. doi: 10.1186/s13321-020-00458-z.
J Cheminform. 2020.
PMID: 33431049
Free PMC article.
Item in Clipboard
MixONat, a Software for the Dereplication of Mixtures Based on 13C NMR Spectroscopy.
Bruguière A, Derbré S, Dietsch J, Leguy J, Rahier V, Pottier Q, Bréard D, Suor-Cherer S, Viault G, Le Ray AM, Saubion F, Richomme P.
Bruguière A, et al. Among authors: leguy j.
Anal Chem. 2020 Jul 7;92(13):8793-8801. doi: 10.1021/acs.analchem.0c00193. Epub 2020 Jun 17.
Anal Chem. 2020.
PMID: 32479074
Item in Clipboard
Dataset's chemical diversity limits the generalizability of machine learning predictions.
Glavatskikh M, Leguy J, Hunault G, Cauchy T, Da Mota B.
Glavatskikh M, et al. Among authors: leguy j.
J Cheminform. 2019 Nov 12;11(1):69. doi: 10.1186/s13321-019-0391-2.
J Cheminform. 2019.
PMID: 33430991
Free PMC article.
Item in Clipboard
Cite
Cite