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Yusuf Hamied Department of Chemistry

 

Publications by Professor Jonathan Goodman

Machine Learning in Predictive Toxicology: Recent Applications and Future Directions for Classification Models
MWH Wang, JM Goodman, TEH Allen
– Chemical research in toxicology
(2020)
34,
217
(DOI: 10.1021/acs.chemrestox.0c00316)
Confidence in Inactive and Active Predictions from Structural Alerts.
AJ Wedlake, TEH Allen, JM Goodman, S Gutsell, P Kukic, PJ Russell
– Chem Res Toxicol
(2020)
33,
3010
(DOI: 10.1021/acs.chemrestox.0c00332)
A Computational and Experimental Investigation of the Origin of Selectivity in the Chiral Phosphoric Acid-Catalyzed Enantioselective Minisci Reaction
K Ermanis, AC Colgan, RSJ Proctor, BW Hadrys, RJ Phipps, JM Goodman
– Journal of the American Chemical Society
(2020)
142,
21091
(DOI: 10.1021/jacs.0c09668)
Synergism of anisotropic and computational NMR methods reveals the likely configuration of phormidolide A.
IE Ndukwe, X Wang, NYS Lam, K Ermanis, KL Alexander, MJ Bertin, GE Martin, G Muir, I Paterson, R Britton, JM Goodman, EJN Helfrich, J Piel, WH Gerwick, RT Williamson
– Chem Commun (Camb)
(2020)
56,
7565
(DOI: 10.1039/d0cc03055d)
Neural Network Activation Similarity: A New Measure to Assist Decision Making in Chemical Toxicology
TEH Allen, AJ Wedlake, E Gelžinytė, C Gong, JM Goodman, S Gutsell, PJ Russell
– Chemical science
(2020)
11,
7335
(DOI: 10.1039/d0sc01637c)
Synergism of anisotropic and computational NMR methods reveals the likely configuration of phormidolide A
I Paterson, IE Ndukwe, X Wang, NYS Lam, K Ermanis, KL Alexander, MJ Bertin, GE Martin, G Muir, R Britton, JM Goodman, EJN Helfrich, J Piel, WH Gerwick, RT Williamson
– Chemical Communications
(2020)
(DOI: 10.1039/d0cc03055d)
In Silico Guidance for In Vitro Androgen and Glucocorticoid Receptor ToxCast Assays
TEH Allen, MD Nelms, SW Edwards, JM Goodman, S Gutsell, PJ Russell
– Environmental Science and Technology
(2020)
54,
7461
(DOI: 10.1021/acs.est.0c01105)
Rapid Route-Finding for Bifurcating Organic Reactions
S Lee, JM Goodman
– J Am Chem Soc
(2020)
142,
9210
(DOI: 10.1021/jacs.9b13449)
Charge-assisted phosph(v)azane anion receptors.
AJ Plajer, S Lee, AD Bond, JM Goodman, DS Wright
– Dalton Trans
(2020)
49,
3403
(DOI: 10.1039/d0dt00489h)
DP4-AI automated NMR data analysis: straight from spectrometer to structure.
A Howarth, K Ermanis, JM Goodman
– Chemical Science
(2020)
11,
4351
(DOI: 10.1039/d0sc00442a)
Quantitative Predictions for Molecular Initiating Events Using Three-Dimensional Quantitative Structure-Activity Relationships
TEH Allen, JM Goodman, S Gutsell, PJ Russell
– Chemical research in toxicology
(2020)
33,
324
(DOI: 10.1021/acs.chemrestox.9b00136)
DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure
A Howarth, K Ermanis, J Goodman
– chemrxiv
(2020)
(DOI: 10.26434/chemrxiv.11763255)
DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure
A Howarth, K Ermanis, J Goodman
– Chemical Science
(2020)
(DOI: 10.26434/chemrxiv.11763255.v1)
Structural Alerts and Random Forest Models in a Consensus Approach for Receptor Binding Molecular Initiating Events
AJ Wedlake, M Folia, S Piechota, TEH Allen, JM Goodman, S Gutsell, PJ Russell
– Chemical Research in Toxicology
(2020)
33,
388
(DOI: 10.1021/acs.chemrestox.9b00325)
Towards the Total Synthesis of Hemicalide: Synthesis of the C27-C46 Region
TP Stockdale, BY Han, NYS Lam, JM Goodman, I Paterson
– MARINE DRUGS
(2020)
18,
Guest Binding via N-H•••π Bonding and Kinetic Entrapment by an Inorganic Macrocycle
AJ Plajer, FJ Rizzuto, H-C Niu, S Lee, JM Goodman, DS Wright
– Angew Chem Int Ed Engl
(2019)
58,
10655
(DOI: 10.1002/anie.201905771)
Guest Binding via N−H⋅⋅⋅π Bonding and Kinetic Entrapment by an Inorganic Macrocycle
AJ Plajer, FJ Rizzuto, H Niu, S Lee, JM Goodman, DS Wright
– Angewandte Chemie
(2019)
131,
10765
(DOI: 10.1002/ange.201905771)
The optimal DFT approach in DP4 NMR structure analysis-pushing the limits of relative configuration elucidation
K Ermanis, KEB Parkes, T Agback, JM Goodman
– Organic & Biomolecular Chemistry
(2019)
17,
5886
(DOI: 10.1039/c9ob00840c)
BINOPtimal: a web tool for optimal chiral phosphoric acid catalyst selection.
JP Reid, K Ermanis, JM Goodman
– Chem Commun (Camb)
(2019)
55,
1778
(DOI: 10.1039/c8cc09344j)
Reaction InChl (RInChI): Present and future
G Blanke, J Goodman, G Grethe, H Kraut
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2019)
258,

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