ChemoGraph: Interactive Visual Exploration of the Chemical Space

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dc.contributor.authorKale, Bharaten_US
dc.contributor.authorClyde, Austinen_US
dc.contributor.authorSun, Maoyuanen_US
dc.contributor.authorRamanathan, Arvinden_US
dc.contributor.authorStevens, Ricken_US
dc.contributor.authorPapka, Michael E.en_US
dc.contributor.editorBujack, Roxanaen_US
dc.contributor.editorArchambault, Danielen_US
dc.contributor.editorSchreck, Tobiasen_US
dc.date.accessioned2023-06-10T06:15:57Z
dc.date.available2023-06-10T06:15:57Z
dc.date.issued2023
dc.description.abstractExploratory 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.en_US
dc.description.number3
dc.description.sectionheadersAwards Session
dc.description.seriesinformationComputer Graphics Forum
dc.description.volume42
dc.identifier.doi10.1111/cgf.14807
dc.identifier.issn1467-8659
dc.identifier.pages13-24
dc.identifier.pages12 pages
dc.identifier.urihttps://doi.org/10.1111/cgf.14807
dc.identifier.urihttps://diglib.eg.org:443/handle/10.1111/cgf14807
dc.publisherThe Eurographics Association and John Wiley & Sons Ltd.en_US
dc.rightsAttribution 4.0 International License
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectKeywords: chemical space exploration, cheminformatics, multipartite graphs, data visualization CCS Concepts: Applied computing -> Chemistry
dc.subjectchemical space exploration
dc.subjectcheminformatics
dc.subjectmultipartite graphs
dc.subjectdata visualization CCS Concepts
dc.subjectApplied computing
dc.subjectChemistry
dc.titleChemoGraph: Interactive Visual Exploration of the Chemical Spaceen_US
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