Neuraldecipher – reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures-Reference-Cited by-同舟云学术

Neuraldecipher – reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures

Published:2020 Issue:38 Volume:11 Page:10378-10389
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Le Tuan¹²³⁴⁵^ORCID,Winter Robin¹²³⁴⁵^ORCID,Noé Frank⁵⁶³⁴^ORCID,Clevert Djork-Arné¹²³⁴^ORCID

Affiliation:

1. Department of Digital Technologies

2. Bayer AG

3. Berlin

4. Germany

5. Department of Mathematics and Computer Science

6. Freie Universität Berlin

Abstract

Protecting molecular structures from disclosure against external parties is of great relevance for industrial and private associations, such as pharmaceutical companies.

Funder

Bayer

European Commission

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/SC/D0SC03115A

Reference41 articles.

1. Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations

2. Chemoinformatics—an introduction for computer scientists

3. B. Sanchez-Lengeling , C.Outeiral , G. L.Guimaraes and A. A.Guzik , 2017 , ChemRxiv preprint ChemRxiv.5309668.v3

4. QSAR Modeling: Where Have You Been? Where Are You Going To?

5. Modeling Physico-Chemical ADMET Endpoints with Multitask Graph Convolutional Networks

Cited by 34 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. Machine Learning and Artificial Intelligence in Drug Repurposing—Challenges and Perspectives;Drug Repurposing;2024-07-03

2. Prediction and Interpretation Microglia Cytotoxicity by Machine Learning;Journal of Chemical Information and Modeling;2024-07-01

3. Machine Learning and Artificial Intelligence in drug repurposing – challenges and perspectives;2024-05-27

4. Advancing Adverse Drug Reaction Prediction with Deep Chemical Language Model for Drug Safety Evaluation;International Journal of Molecular Sciences;2024-04-20

5. Machine Learning and Artificial Intelligence in drug repurposing – challenges and perspectives;2024-03-12