Chemical space visual navigation in the era of deep learning and Big Data DOI Creative Commons
Sergey Sosnin

Drug Discovery Today, Год журнала: 2025, Номер unknown, С. 104392 - 104392

Опубликована: Май 1, 2025

The 'Big Data' era in medicinal chemistry presents new challenges for analysis. While modern computers can store and process millions of molecular structures, final decisions remain human hands. However, the ability humans to analyze large chemical data sets is limited by cognitive constraints, creating a demand methods tools visualize space. In this review, I highlight recent advances algorithms visual navigation explore how these are evolving address challenge discuss unconventional applications, including validation quantitative structure-activity relationship (QSAR)/quantitative structure-property (QSPR) models, interactive generative approaches, even use space maps as digital art.

Язык: Английский

Chemical space visual navigation in the era of deep learning and Big Data DOI Creative Commons
Sergey Sosnin

Drug Discovery Today, Год журнала: 2025, Номер unknown, С. 104392 - 104392

Опубликована: Май 1, 2025

The 'Big Data' era in medicinal chemistry presents new challenges for analysis. While modern computers can store and process millions of molecular structures, final decisions remain human hands. However, the ability humans to analyze large chemical data sets is limited by cognitive constraints, creating a demand methods tools visualize space. In this review, I highlight recent advances algorithms visual navigation explore how these are evolving address challenge discuss unconventional applications, including validation quantitative structure-activity relationship (QSAR)/quantitative structure-property (QSPR) models, interactive generative approaches, even use space maps as digital art.

Язык: Английский

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