المؤلفون: Martin Seifrid (4606777), Riley J. Hickman (4470232), Andrés Aguilar-Granda (1432672), Cyrille Lavigne (9148621), Jenya Vestfrid (1742038), Tony C. Wu (11913938), Théophile Gaudin (1576279), Emily J. Hopkins (11913941), Alán Aspuru-Guzik (1273038)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Pharmacology, Biotechnology, Sociology, Developmental Biology, Space Science, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, two examples demonstrate, specific photophysical properties, machine learning algorithms, downselecting promising candidates, mixed synthetic planning, efficient synthetic route, combined synthetic routes, explorable chemical space, chemical space accessible, oriented optimization ), automated synthesis remains, synthetic costs, oriented optimization, manual synthesis, steady rate, priori <, potential solution, new tools, less labor, known pharmaceutical

Relation: https://figshare.com/articles/journal_contribution/Routescore_Punching_the_Ticket_to_More_Efficient_Materials_Development/17942495

الاتاحة: https://doi.org/10.1021/acscentsci.1c01002.s001

المؤلفون: Tobias Gensch (1555039), Gabriel dos Passos Gomes (1470415), Pascal Friederich (1753135), Ellyn Peters (11939186), Théophile Gaudin (1576279), Robert Pollice (1351824), Kjell Jorner (1460062), AkshatKumar Nigam (11939189), Michael Lindner-D’Addario (11939192), Matthew S. Sigman (1306671), Alán Aspuru-Guzik (1273038)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, representative conformer ensembles, local structural searches, driven workflows embedded, comprehensive discovery platform, build predictive models, accelerate ligand selection, novel catalyst designs, efficient property prediction, 300000 new ligands, existing data sets, property space, catalyst performance, organophosphorus ligands, 1558 ligands, vast number, using quantum, systematically explore, reaction optimization, predict properties, potential catalysts, mechanical methods

Relation: https://figshare.com/articles/journal_contribution/A_Comprehensive_Discovery_Platform_for_Organophosphorus_Ligands_for_Catalysis/18307112

الاتاحة: https://doi.org/10.1021/jacs.1c09718.s001

المؤلفون: Tobias Gensch (1555039), Gabriel dos Passos Gomes (1470415), Pascal Friederich (1753135), Ellyn Peters (11939186), Théophile Gaudin (1576279), Robert Pollice (1351824), Kjell Jorner (1460062), AkshatKumar Nigam (11939189), Michael Lindner-D’Addario (11939192), Matthew S. Sigman (1306671), Alán Aspuru-Guzik (1273038)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Pharmacology, Biotechnology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, representative conformer ensembles, local structural searches, driven workflows embedded, comprehensive discovery platform, build predictive models, accelerate ligand selection, novel catalyst designs, efficient property prediction, 300000 new ligands, existing data sets, property space, catalyst performance, organophosphorus ligands, 1558 ligands, vast number, using quantum, systematically explore, reaction optimization, predict properties, potential catalysts, mechanical methods

Relation: https://figshare.com/articles/dataset/A_Comprehensive_Discovery_Platform_for_Organophosphorus_Ligands_for_Catalysis/18307121

الاتاحة: https://doi.org/10.1021/jacs.1c09718.s002