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Author Details

Marwin Segler
Westfalische Wilhelms-Universitat Munster, Organisch-Chemisches Institut
2011
18
12
PMIDPaper TitleJournal TitlePublished Year
37473637Fake it until you make it? Generative de novo design and virtual screening of synthesizable molecules.Curr Opin Struct Biol2023
37487018PREFER: A New Predictive Modeling Framework for Molecular Discovery.J Chem Inf Model2023
37907461Extracting medicinal chemistry intuition via preference machine learning.Nat Commun2023
37697042Artificial intelligence for natural product drug discovery.Nat Rev Drug Discov2023
35034452Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks.J Chem Inf Model2022
35452226RetroGNN: Fast Estimation of Synthesizability for Virtual Screening and De Novo Design by Learning from Slow Retrosynthesis Software.J Chem Inf Model2022
37117429Evaluation guidelines for machine learning tools in the chemical sciences.Nat Rev Chem2022
32672294Machine learning the ropes: principles, applications and directions in synthetic chemistry.Chem Soc Rev2020
30887799GuacaMol: Benchmarking Models for de Novo Molecular Design.J Chem Inf Model2019
29595767Planning chemical syntheses with deep neural networks and symbolic AI.Nature2018
30101607Artificial intelligence in drug discovery.Future Med Chem2018
29618526Opportunities and obstacles for deep learning in biology and medicine.J R Soc Interface2018
29392184Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks.ACS Cent Sci2018
27862477Modelling Chemical Reasoning to Predict and Invent Reactions.Chemistry2017
28134452Neural-Symbolic Machine Learning for Retrosynthesis and Reaction Prediction.Chemistry2017
2927080411th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.J Cheminform2016
26212677Dehydrogenative TEMPO-Mediated Formation of Unstable Nitrones: Easy Access to N-Carbamoyl Isoxazolines.Chemistry2015
21332240Silver-catalyzed 1,3-dipolar cycloaddition of azomethine ylides with β-boryl acrylates.J Org Chem2011
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Collaborators

Gail L Rosen
Drexel University
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Gregory P Way
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Stephen Woloszynek
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Yanjun Qi
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Alexandr A Kalinin
Broad Institute of Harvard and MIT
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University of Virginia
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Brett K Beaulieu-Jones
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Stanford University.
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Paul-Michael Agapow
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Sanjay J Swamidass
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Avanti Shrikumar
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Casey S Greene
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Release 1.2