Drug-likeness scoring based on unsupervised learning-Reference-Cited by-同舟云学术

Drug-likeness scoring based on unsupervised learning

Published:2022 Issue:2 Volume:13 Page:554-565
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Lee Kyunghoon¹,Jang Jinho¹,Seo Seonghwan¹^ORCID,Lim Jaechang²^ORCID,Kim Woo Youn¹²³^ORCID

Affiliation:

1. Department of Chemistry, KAIST, 291 Daehak-ro, Yuseong-gu, Daejeon 34 141, Republic of Korea

2. HITS Incorporation, 124 Teheran-ro, Gangnam-gu, Seoul 06 234, Republic of Korea

3. KI for Artificial Intelligence, KAIST, 291 Daehak-ro, Yuseong-gu, Daejeon 34 141, Republic of Korea

Abstract

A new quantification method of drug-likeness based on unsupervised learning. The method only uses drug molecules as training set without any non-drug-like molecules.

Funder

National Research Foundation of Korea

Ministry of Food and Drug Safety

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/SC/D1SC05248A

Reference55 articles.

1. Predicting drug metabolism: experiment and/or computation?

2. The rise of deep learning in drug discovery

3. Preservation and Storage Stability of Extracellular Vesicles for Therapeutic Applications

4. Deep learning enables rapid identification of potent DDR1 kinase inhibitors

5. Applications of machine learning in drug discovery and development

Cited by 22 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. Molecular similarity: Theory, applications, and perspectives;Artificial Intelligence Chemistry;2024-12

2. Balancing Molecular Size, Activity, Permeability, and Other Properties: Drug Candidates in the Context of Their Chemical Structure Optimization;Journal of Chemical Information and Modeling;2024-08-13

3. Exploring Bryophyllum pinnatum compounds as potential inhibitors for Vespula vulgaris allergen proteins: A systematic computational approach;Heliyon;2024-08

4. Structure‐based pharmacophore modeling for precision inhibition of mutant ESR2 in breast cancer: A systematic computational approach;Cancer Medicine;2024-08

5. DrugMetric: quantitative drug-likeness scoring based on chemical space distance;Briefings in Bioinformatics;2024-05-23