التفاصيل البيبلوغرافية
| العنوان: |
ChemoGraph: Interactive Visual Exploration of the Chemical Space. |
| المؤلفون: |
Kale, Bharat, Clyde, Austin, Sun, Maoyuan, Ramanathan, Arvind, Stevens, Rick, Papka, Michael E. |
| المصدر: |
Computer Graphics Forum; Jun2023, Vol. 42 Issue 3, p13-24, 12p, 7 Diagrams, 1 Chart, 2 Graphs |
| مصطلحات موضوعية: |
MACHINE learning, SPACE exploration, DRUG discovery, ANALYTICAL chemistry, DATABASES, VISUAL analytics |
| مستخلص: |
Exploratory analysis of the chemical space is an important task in the field of cheminformatics. For example, in drug discovery research, chemists investigate sets of thousands of chemical compounds in order to identify novel yet structurally similar synthetic compounds to replace natural products. Manually exploring the chemical space inhabited by all possible molecules and chemical compounds is impractical, and therefore presents a challenge. To fill this gap, we present ChemoGraph, a novel visual analytics technique for interactively exploring related chemicals. In ChemoGraph, we formalize a chemical space as a hypergraph and apply novel machine learning models to compute related chemical compounds. It uses a database to find related compounds from a known space and a machine learning model to generate new ones, which helps enlarge the known space. Moreover, ChemoGraph highlights interactive features that support users in viewing, comparing, and organizing computationally identified related chemicals. With a drug discovery usage scenario and initial expert feedback from a case study, we demonstrate the usefulness of ChemoGraph. [ABSTRACT FROM AUTHOR] |
|
Copyright of Computer Graphics Forum is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| قاعدة البيانات: |
Complementary Index |
Full Text Finder