000144631 001__ 144631
000144631 005__ 20260217205545.0
000144631 0247_ $$2doi$$a10.1016/j.trechm.2024.06.008
000144631 0248_ $$2sideral$$a139472
000144631 037__ $$aART-2024-139472
000144631 041__ $$aeng
000144631 100__ $$aDalmau, David
000144631 245__ $$aIntegrating digital chemistry within the broader chemistry community
000144631 260__ $$c2024
000144631 5203_ $$aThe rapid progress of digital chemistry has profoundly transformed chemical research. Despite this evolution, there are implementation gaps that hinder the widespread adoption of such digital protocols among a significant portion of the chemistry community. For example, technologies such as computational chemistry and machine learning often present steep learning curves that discourage potential users who could otherwise benefit from them. This review focuses on classical and recent advances in the automation and generalization of digital chemistry, examining the evolution of the field while highlighting popular cheminformatics tools.We elaborate on efforts from different groups in automating quantum chemistry and machine learning workflows, with the goal of bridging implementation gaps and making these technologies accessible to the broader chemistry community.
000144631 536__ $$9info:eu-repo/grantAgreement/ES/DGA/E07-23R$$9info:eu-repo/grantAgreement/ES/DGA/E17-23R
000144631 540__ $$9info:eu-repo/semantics/closedAccess$$aAll rights reserved$$uhttp://www.europeana.eu/rights/rr-f/
000144631 590__ $$a13.6$$b2024
000144631 592__ $$a2.824$$b2024
000144631 591__ $$aCHEMISTRY, MULTIDISCIPLINARY$$b22 / 239 = 0.092$$c2024$$dQ1$$eT1
000144631 593__ $$aChemistry (miscellaneous)$$c2024$$dQ1
000144631 594__ $$a22.9$$b2024
000144631 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000144631 700__ $$0(orcid)0000-0002-0769-7168$$aAlegre-Requena, Juan V.
000144631 773__ $$g6, 8 (2024), 459-469$$tTrends in Chemistry$$x2589-5974
000144631 8564_ $$s2702356$$uhttps://zaguan.unizar.es/record/144631/files/texto_completo.pdf$$yVersión publicada
000144631 8564_ $$s2773237$$uhttps://zaguan.unizar.es/record/144631/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000144631 909CO $$ooai:zaguan.unizar.es:144631$$particulos$$pdriver
000144631 951__ $$a2026-02-17-20:37:58
000144631 980__ $$aARTICLE