{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"submitter":["Wei S"],"pubmed_abstract":["Precise design of excited-state intramolecular proton transfer (ESIPT) molecules targeting advanced optoelectronic or biological sensing applications presents a fundamental challenge. Controlling the energy difference (Δ<i>E</i>*) between normal (N*) and tautomeric (T*) excited-state forms is crucial, yet the complex interplay of hydrogen bond (H-bond) strength, proton donor acidity, and proton acceptor basicity with Δ<i>E</i>* remains insufficiently explored. Conventional trial-and-error approaches for designing tailored ESIPT compounds suffer from inefficient synthesis. To address this, we constructed a high-quality ESIPT dataset by introducing ten substituents with progressively increasing electron-donating capacity into six representative ESIPT parent scaffolds. Integrating qualitative"],"journal":["Chemical science"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12910287"],"repository":["biostudies-literature"],"pubmed_title":["Unveiling key descriptors &lt;i&gt;via&lt;/i&gt; machine learning: toward rational molecular design of chromophores with excited-state intramolecular proton transfer."],"pmcid":["PMC12910287"],"pubmed_authors":["Yang Z","Li Y","Guo Y","Wei S","Xia A","Yang C","Kuang Z","Zhao H"],"additional_accession":[]},"is_claimable":false,"name":"Unveiling key descriptors &lt;i&gt;via&lt;/i&gt; machine learning: toward rational molecular design of chromophores with excited-state intramolecular proton transfer.","description":"Precise design of excited-state intramolecular proton transfer (ESIPT) molecules targeting advanced optoelectronic or biological sensing applications presents a fundamental challenge. Controlling the energy difference (Δ<i>E</i>*) between normal (N*) and tautomeric (T*) excited-state forms is crucial, yet the complex interplay of hydrogen bond (H-bond) strength, proton donor acidity, and proton acceptor basicity with Δ<i>E</i>* remains insufficiently explored. Conventional trial-and-error approaches for designing tailored ESIPT compounds suffer from inefficient synthesis. To address this, we constructed a high-quality ESIPT dataset by introducing ten substituents with progressively increasing electron-donating capacity into six representative ESIPT parent scaffolds. Integrating qualitative","dates":{"release":"2026-01-01T00:00:00Z","publication":"2026 Feb","modification":"2026-07-16T11:56:54.242Z","creation":"2026-07-09T10:53:01.139Z"},"accession":"S-EPMC12910287","cross_references":{"pubmed":["41710208"],"doi":["10.1039/d5sc07051a"]}}