Chat-Driven Computational (Bio)chemistry: Using LLM Agents to Accelerate Bio- and Chemoinformatics.

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Title: Chat-Driven Computational (Bio)chemistry: Using LLM Agents to Accelerate Bio- and Chemoinformatics.
Authors: Schott-Verdugo S; Institute of Bio- and Geosciences (IBG-4: Bioinformatics), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany., Gohlke H; Institute of Bio- and Geosciences (IBG-4: Bioinformatics), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany.; Institute for Pharmaceutical and Medicinal Chemistry, Heinrich Heine University Düsseldorf, 40225 Düsseldorf, Germany.
Source: Journal of chemical information and modeling [J Chem Inf Model] 2026 Apr 13; Vol. 66 (7), pp. 3397-3401. Date of Electronic Publication: 2026 Mar 18.
Publication Type: Journal Article
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Schott-Verdugo+S%22">Schott-Verdugo S</searchLink>; Institute of Bio- and Geosciences (IBG-4: Bioinformatics), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany.<br /><searchLink fieldCode="AU" term="%22Gohlke+H%22">Gohlke H</searchLink>; Institute of Bio- and Geosciences (IBG-4: Bioinformatics), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany.; Institute for Pharmaceutical and Medicinal Chemistry, Heinrich Heine University Düsseldorf, 40225 Düsseldorf, Germany.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101230060 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1549-960X (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215499596%22">15499596 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Inf Model <i>Subsets: </i>MEDLINE
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        Value: 10.1021/acs.jcim.6c00633
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      – TitleFull: Chat-Driven Computational (Bio)chemistry: Using LLM Agents to Accelerate Bio- and Chemoinformatics.
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              Text: 2026 Apr 13
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              Y: 2026
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