Jon Paul Janet
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Explore the profile of Jon Paul Janet including associated specialties, affiliations and a list of published articles.
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29
Citations
378
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Recent Articles
11.
Moore J, Margreitter C, Janet J, Engkvist O, de Groot B, Gapsys V
Commun Chem
. 2023 Apr;
6(1):82.
PMID: 37106032
In drug discovery, computational methods are a key part of making informed design decisions and prioritising experiments. In particular, optimizing compound affinity is a central concern during the early stages...
12.
Buterez D, Janet J, Kiddle S, Lio P
J Chem Inf Model
. 2023 Apr;
63(9):2667-2678.
PMID: 37058588
High-throughput screening (HTS), as one of the key techniques in drug discovery, is frequently used to identify promising drug candidates in a largely automated and cost-effective way. One of the...
13.
Janet J, Mervin L, Engkvist O
Curr Opin Struct Biol
. 2023 Mar;
80:102575.
PMID: 36966692
In this mini review, we capture the latest progress of applying artificial intelligence (AI) techniques based on deep learning architectures to molecular de novo design with a focus on integration...
14.
Arunachalam N, Gugler S, Taylor M, Duan C, Nandy A, Janet J, et al.
J Chem Phys
. 2022 Nov;
157(18):184112.
PMID: 36379790
To accelerate the exploration of chemical space, it is necessary to identify the compounds that will provide the most additional information or value. A large-scale analysis of mononuclear octahedral transition...
15.
Harper D, Nandy A, Arunachalam N, Duan C, Janet J, Kulik H
J Chem Phys
. 2022 Feb;
156(7):074101.
PMID: 35183086
Strategies for machine-learning (ML)-accelerated discovery that are general across material composition spaces are essential, but demonstrations of ML have been primarily limited to narrow composition variations. By addressing the scarcity...
16.
Guo J, Janet J, Bauer M, Nittinger E, Giblin K, Papadopoulos K, et al.
J Cheminform
. 2021 Nov;
13(1):89.
PMID: 34789335
Recently, we have released the de novo design platform REINVENT in version 2.0. This improved and extended iteration supports far more features and scoring function components, which allows bespoke and...
17.
Papadopoulos K, Giblin K, Janet J, Patronov A, Engkvist O
Bioorg Med Chem
. 2021 Aug;
46:116374.
PMID: 34461575
No abstract available.
18.
Papadopoulos K, Giblin K, Janet J, Patronov A, Engkvist O
Bioorg Med Chem
. 2021 Jul;
44:116308.
PMID: 34280849
We have demonstrated the utility of a 3D shape and pharmacophore similarity scoring component in molecular design with a deep generative model trained with reinforcement learning. Using Dopamine receptor type...
19.
Janet J, Duan C, Nandy A, Liu F, Kulik H
Acc Chem Res
. 2021 Jan;
54(3):532-545.
PMID: 33480674
The variability of chemical bonding in open-shell transition-metal complexes not only motivates their study as functional materials and catalysts but also challenges conventional computational modeling tools. Here, tailoring ligand chemistry...
20.
Moosavi S, Nandy A, Jablonka K, Ongari D, Janet J, Boyd P, et al.
Nat Commun
. 2020 Aug;
11(1):4068.
PMID: 32792486
Millions of distinct metal-organic frameworks (MOFs) can be made by combining metal nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over 500,000 predicted. This raises...