Janet JP - Search Results

1

Sample efficient reinforcement learning with active learning for molecular design.

Dodds M, Guo J, Löhr T, Tibo A, Engkvist O, Janet JP. Dodds M, et al. Among authors: janet jp. Chem Sci. 2024 Feb 8;15(11):4146-4160. doi: 10.1039/d3sc04653b. eCollection 2024 Mar 13. Chem Sci. 2024. PMID: 38487235 Free PMC article.

2

De novo design with deep generative models based on 3D similarity scoring.

Papadopoulos K, Giblin KA, Janet JP, Patronov A, Engkvist O. Papadopoulos K, et al. Among authors: janet jp. Bioorg Med Chem. 2021 Aug 15;44:116308. doi: 10.1016/j.bmc.2021.116308. Epub 2021 Jul 9. Bioorg Med Chem. 2021. PMID: 34280849

3

Erratum to "De novo design with deep generative models based on 3D similarity scoring" [Bioorg. Med. Chem. 44 (2021) 116308].

Papadopoulos K, Giblin KA, Janet JP, Patronov A, Engkvist O. Papadopoulos K, et al. Among authors: janet jp. Bioorg Med Chem. 2021 Sep 15;46:116374. doi: 10.1016/j.bmc.2021.116374. Epub 2021 Aug 27. Bioorg Med Chem. 2021. PMID: 34461575 No abstract available.

4

DockStream: a docking wrapper to enhance de novo molecular design.

Guo J, Janet JP, Bauer MR, Nittinger E, Giblin KA, Papadopoulos K, Voronov A, Patronov A, Engkvist O, Margreitter C. Guo J, et al. Among authors: janet jp. J Cheminform. 2021 Nov 17;13(1):89. doi: 10.1186/s13321-021-00563-7. J Cheminform. 2021. PMID: 34789335 Free PMC article.

5

Automated relative binding free energy calculations from SMILES to ΔΔG.

Moore JH, Margreitter C, Janet JP, Engkvist O, de Groot BL, Gapsys V. Moore JH, et al. Among authors: janet jp. Commun Chem. 2023 Apr 27;6(1):82. doi: 10.1038/s42004-023-00859-9. Commun Chem. 2023. PMID: 37106032 Free PMC article.

6

MF-PCBA: Multifidelity High-Throughput Screening Benchmarks for Drug Discovery and Machine Learning.

Buterez D, Janet JP, Kiddle SJ, Liò P. Buterez D, et al. Among authors: janet jp. J Chem Inf Model. 2023 May 8;63(9):2667-2678. doi: 10.1021/acs.jcim.2c01569. Epub 2023 Apr 14. J Chem Inf Model. 2023. PMID: 37058588 Free PMC article.

7

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting.

Buterez D, Janet JP, Kiddle SJ, Oglic D, Lió P. Buterez D, et al. Among authors: janet jp. Nat Commun. 2024 Feb 26;15(1):1517. doi: 10.1038/s41467-024-45566-8. Nat Commun. 2024. PMID: 38409255 Free article.

8

HSQC Spectra Simulation and Matching for Molecular Identification.

Priessner M, Lewis RJ, Johansson MJ, Goodman JM, Janet JP, Tomberg A. Priessner M, et al. Among authors: janet jp. J Chem Inf Model. 2024 Apr 22;64(8):3180-3191. doi: 10.1021/acs.jcim.3c01735. Epub 2024 Mar 27. J Chem Inf Model. 2024. PMID: 38533705

9

A quantitative uncertainty metric controls error in neural network-driven chemical discovery.

Janet JP, Duan C, Yang T, Nandy A, Kulik HJ. Janet JP, et al. Chem Sci. 2019 Jul 11;10(34):7913-7922. doi: 10.1039/c9sc02298h. eCollection 2019 Sep 14. Chem Sci. 2019. PMID: 31588334 Free PMC article.

10

Predicting electronic structure properties of transition metal complexes with neural networks.

Janet JP, Kulik HJ. Janet JP, et al. Chem Sci. 2017 Jul 1;8(7):5137-5152. doi: 10.1039/c7sc01247k. Epub 2017 May 17. Chem Sci. 2017. PMID: 30155224 Free PMC article.

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

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

25 results

Search Page