Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model-Reference-Cited by-同舟云学术

Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model

Published:2021-12-14 Issue:2 Volume:62 Page:240-257
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Born Jannis¹²^ORCID,Huynh Tien³,Stroobants Astrid⁴^ORCID,Cornell Wendy D.³,Manica Matteo¹^ORCID

Affiliation:

1. IBM Research Europe, 8804 Rüschlikon, Switzerland

2. Department of Biosystems Science and Engineering, ETH Zurich, 4058 Basel, Switzerland

3. IBM Research, Yorktown Heights, New York 10598, United States

4. Department of Chemistry, Imperial College London, SW7 2AZ London, United Kingdom

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c00889

Reference91 articles.

1. Protein kinases — the major drug targets of the twenty-first century?

2. Kinase Drug Discovery – What’s Next in the Field?

3. Kinase drug discovery 20 years after imatinib: progress and future directions

4. The (un)targeted cancer kinome

Cited by 20 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Leveraging multiple data types for improved compound-kinase bioactivity prediction;Nature Communications;2024-08-31

2. Delineating Drug Class and Target-Specific Adverse Events of Kinase Inhibitors;2024-08-08

3. Target-specific novel molecules with their recipe: Incorporating synthesizability in the design process;Journal of Molecular Graphics and Modelling;2024-06

4. Overcoming limitations in current measures of drug response may enable AI-driven precision oncology;npj Precision Oncology;2024-04-24

5. AI for targeted polypharmacology: The next frontier in drug discovery;Current Opinion in Structural Biology;2024-02