Asset Details

MbrlCatalogueTitleDetail

Do you wish to reserve the book?

Deep learning enables rapid identification of potent DDR1 kinase inhibitors

by Zhebrak, Alexander , Polykovskiy, Daniil A. , Kuznetsov, Maksim D. , Volkov, Yury , Veselov, Mark S. , Aladinskiy, Vladimir A. , Ivanenkov, Yan A. , Aliper, Alex , Zholus, Artem , Minaeva, Lidiya I. , Asadulaev, Arip , Madge, David , Lee, Lennart H. , Zhavoronkov, Alex , Xing, Li , Zagribelnyy, Bogdan A. , Aladinskaya, Anastasiya V. , Terentiev, Victor A. , Soll, Richard , Shayakhmetov, Rim R. , Aspuru-Guzik, Alán , Guo, Tao

in 631/154/309/2144 / 631/154/309/606 / 631/61/338/2248 / 631/92/606 / 639/638/630 / Agriculture / Animals / Artificial intelligence / Bioinformatics / Biological activity / Biomedical and Life Sciences / Biomedical Engineering/Biotechnology / Biomedicine / Biotechnology / Brief Communication / Collagen / Datasets / Deep Learning / Design optimization / Discoidin Domain Receptor 1 - antagonists & inhibitors / Discoidin Domain Receptor 1 - genetics / Discoidin Domain Receptor 1 - metabolism / Dogs / Drug Evaluation, Preclinical - methods / Enzyme Inhibitors / Fibrosis / Humans / Inhibitors / Kinases / Life Sciences / Machine learning / Mice / Microsomes, Liver - metabolism / Models, Molecular / Molecular Structure / Pharmacokinetics / Phosphotransferases / Physiological aspects / Protein Conformation / Rats

2019

Yes Please

Hey, we have placed the reservation for you!

By the way, why not check out events that you can attend while you pick your title.

Oops! Something went wrong.

Looks like we were not able to place the reservation. Kindly try again later.

Are you sure you want to remove the book from the shelf?

Deep learning enables rapid identification of potent DDR1 kinase inhibitors

2019

Confirm

Do you wish to request the book?

Deep learning enables rapid identification of potent DDR1 kinase inhibitors

2019

Please be aware that the book you have requested cannot be checked out. If you would like to checkout this book, you can reserve another copy

How would you like to get it?

Submit

We have requested the book for you!

Your request is successful and it will be processed during the Library working hours. Please check the status of your request in My Requests.

Oops! Something went wrong.

Looks like we were not able to place your request. Kindly try again later.

Journal Article

Deep learning enables rapid identification of potent DDR1 kinase inhibitors

Zhebrak, Alexander,

Polykovskiy, Daniil A.,

Kuznetsov, Maksim D.,

Volkov, Yury,

Veselov, Mark S.,

Aladinskiy, Vladimir A.,

Ivanenkov, Yan A.,

Aliper, Alex,

Zholus, Artem,

Minaeva, Lidiya I.,

Asadulaev, Arip,

Madge, David,

Lee, Lennart H.,

Zhavoronkov, Alex,

Xing, Li,

Zagribelnyy, Bogdan A.,

Aladinskaya, Anastasiya V.,

Terentiev, Victor A.,

Soll, Richard,

Shayakhmetov, Rim R.,

Aspuru-Guzik, Alán,

Guo, Tao

2019

Overview

We have developed a deep generative model, generative tensorial reinforcement learning (GENTRL), for de novo small-molecule design. GENTRL optimizes synthetic feasibility, novelty, and biological activity. We used GENTRL to discover potent inhibitors of discoidin domain receptor 1 (DDR1), a kinase target implicated in fibrosis and other diseases, in 21 days. Four compounds were active in biochemical assays, and two were validated in cell-based assays. One lead candidate was tested and demonstrated favorable pharmacokinetics in mice. A machine learning model allows the identification of new small-molecule kinase inhibitors in days.

Share this book

Add to My Shelf

Publisher

Nature Publishing Group US,Nature Publishing Group

Subject

/ Animals