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Yusuf Hamied Department of Chemistry

 

Publications by Professor Jonathan Goodman

Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions
CC Lam, JM Goodman
– Chemical Science
(2023)
14,
12355
(DOI: 10.1039/d3sc03009a)
InChI Open Meeting
J Goodman, G Blanke, R Potenzone, S Heller
– Chemistry International
(2022)
44,
42
(DOI: 10.1515/ci-2022-0326)
MolE8: finding DFT potential energy surface minima values from force-field optimised organic molecules with new machine learning representations.
S Lee, K Ermanis, JM Goodman
– Chemical science
(2022)
13,
7204
(DOI: 10.1039/d1sc06324c)
Analysing a billion reactions with the RInChI
JM Goodman, G Blanke, H Kraut
– Pure and Applied Chemistry
(2022)
94,
643
(DOI: 10.1515/pac-2021-2008)
Towards quantifying the uncertainty in in silico predictions using Bayesian learning
TEH Allen, AM Middleton, JM Goodman, PJ Russell, P Kukic, S Gutsell
– Computational Toxicology
(2022)
23,
100228
(DOI: 10.1016/j.comtox.2022.100228)
RSC CICAG Open Chemical Science Meeting: integrating chemical data from two symposia and a series of workshops
CJ Swain, JG Frey, JM Goodman
– Pure and Applied Chemistry
(2022)
94,
677
(DOI: 10.1515/pac-2021-1003)
The DP5 probability, quantification and visualisation of structural uncertainty in single molecules
A Howarth, JM Goodman
– Chemical Science
(2022)
13,
3507
(DOI: 10.1039/d1sc04406k)
The DP5 Probability, Quantification and Visualisation of Structural Uncertainty in Single Molecules
A Howarth, J Goodman
(2022)
(DOI: 10.26434/chemrxiv-2021-2blsb-v7)
A Review of Molecular Representation in the Age of Machine Learning
DS Wigh, JM Goodman, AA Lapkin
– Wiley Interdisciplinary Reviews: Computational Molecular Science
(2022)
12,
ARTN e1603
(DOI: 10.1002/wcms.1603)
A review of molecular representation in the age of machine learning
DS Wigh, JM Goodman, AA Lapkin
– WIREs Computational Molecular Science
(2022)
12,
(DOI: 10.1002/wcms.1603)
Correction: Computational insights on the origin of enantioselectivity in reactions with diarylprolinol silyl ether catalysts <i>via</i> a radical pathway
CC Lam, JM Goodman
– Organic Chemistry Frontiers
(2022)
9,
4221
(DOI: 10.1039/d2qo90045a)
Computational insights on the origin of enantioselectivity in reactions with diarylprolinol silyl ether catalysts via a radical pathway
CC Lam, JM Goodman
– Organic Chemistry Frontiers
(2022)
9,
3730
(DOI: 10.1039/d2qo00354f)
N-triflylphosphoramides: Highly Acidic Catalysts for Asymmetric Transformations
G Caballero-García, JM Goodman
– Organic & biomolecular chemistry
(2021)
19,
9565
(DOI: 10.1039/d1ob01708j)
Mechanistically driven identification of novel structural alerts for mitochondrial toxicity
C Gong, KR Przybylak, JM Goodman
– Computational Toxicology
(2021)
20,
100183
(DOI: 10.1016/j.comtox.2021.100183)
CATMoS: Collaborative Acute Toxicity Modeling Suite (vol 129, 047013, 2021)
K Mansouri, AL Karmaus, J Fitzpatrick, G Patlewicz, P Pradeep, D Alberga, N Alepee, TEH Allen, D Allen, VM Alves, CH Andrade, TR Auernhammer, D Ballabio, S Bell, E Benfenati, S Bhattacharya, JV Bastos, S Boyd, JB Brown, SJ Capuzzi, Y Chushak, H Ciallella, AM Clark, V Consonni, PR Daga, S Ekins, S Farag, M Fedorov, D Fourches, D Gadaleta, F Gao, JM Gearhart, G Goh, JM Goodman, F Grisoni, CM Grulke, T Hartung, M Hirn, P Karpov, A Korotcov, GJ Lavado, M Lawless, X Li, T Luechtefeld, F Lunghini, GF Mangiatordi, G Marcou, D Marsh, T Martin, A Mauri, EN Muratov, GJ Myatt, D-T Nguyen, O Nicolotti, R Note, P Pande, AK Parks, T Peryea, AH Polash, R Rallo, A Roncaglioni, C Rowlands, P Ruiz, DP Russo, A Sayed, R Sayre, T Sheils, C Siegel, AC Silva, A Simeonov, S Sosnin, N Southall, J Strickland, Y Tang, B Teppen, IV Tetko, D Thomas, V Tkachenko, R Todeschini, C Toma, I Tripodi, D Trisciuzzi, A Tropsha, A Varnek, K Vukovic, Z Wang, L Wang, KM Waters, AJ Wedlake, SJ Wijeyesakere, D Wilson, Z Xiao, H Yang, G Zahoranszky-Kohalmi, AV Zakharov, FF Zhang, Z Zhang, T Zhao, H Zhu, KM Zorn, W Casey, NC Kleinstreuer
– Environ Health Perspect
(2021)
129,
109001
(DOI: 10.1289/EHP10369)
Use of chemical informatics, quantum chemistry modelling and artificial intelligence algorithms to predict molecular initiating events
TEH Allen, AJ Wedlake, MN Grayson, AM Middleton, M Folia, M Baltazar, P Piechota, E Gelžinytė, JM Goodman, PJ Russell, P Kukic, S Gutsell
– Toxicology Letters
(2021)
350,
s17
(DOI: 10.1016/s0378-4274(21)00274-5)
CATMoS: Collaborative Acute Toxicity Modeling Suite (vol 129, 047013, 2021)
K Mansouri, A Karmaus, J Fitzpatrick, G Patlewicz, P Pradeep, D Alberga, N Alepee, TEH Allen, D Allen, VM Alves, CH Andrade, TR Auernhammer, D Ballabio, S Bell, E Benfenati, S Bhattacharya, JV Bastos, S Boyd, JB Brown, SJ Capuzzi, Y Chushak, H Ciallella, AM Clark, V Consonni, PR Daga, S Ekins, S Farag, M Fedorov, D Fourches, D Gadaleta, F Gao, JM Gearhart, G Goh, JM Goodman, F Grisoni, CM Grulke, T Hartung, M Hirn, P Karpov, A Korotcov, GJ Lavado, M Lawless, X Li, T Luechtefeld, F Lunghini, GF Mangiatordi, G Marcou, D Marsh, T Martin, A Mauri, EN Muratov, GJ Myatt, D-T Nguyen, O Nicolotti, R Note, P Pande, AK Parks, T Peryea, A Polash, R Rallo, A Roncaglioni, C Rowlands, P Ruiz, D Russo, A Sayed, R Sayre, T Sheils, C Siegel, AC Silva, A Simeonov, S Sosnin, N Southall, J Strickland, Y Tang, B Teppen, IV Tetko, D Thomas, V Tkachenko, R Todeschini, C Toma, I Tripodi, D Trisciuzzi, A Tropsha, A Varnek, K Vukovic, Z Wang, L Wang, KM Waters, AJ Wedlake, SJ Wijeyesakere, D Wilson, Z Xiao, H Yang, G Zahoranszky-Kohalmi, AV Zakharov, FF Zhang, Z Zhang, T Zhao, H Zhu, KM Zorn, W Casey, NC Kleinstreuer
– Environmental health perspectives
(2021)
129,
079001
(DOI: 10.1289/EHP9883)
InChI version 1.06: now more than 99.99% reliable
JM Goodman, I Pletnev, P Thiessen, E Bolton, SR Heller
– Journal of cheminformatics
(2021)
13,
40
(DOI: 10.1186/s13321-021-00517-z)
CATMoS: Collaborative Acute Toxicity Modeling Suite
K Mansouri, AL Karmaus, J Fitzpatrick, G Patlewicz, P Pradeep, D Alberga, N Alepee, TEH Allen, D Allen, VM Alves, CH Andrade, TR Auernhammer, D Ballabio, S Bell, E Benfenati, S Bhattacharya, JV Bastos, S Boyd, JB Brown, SJ Capuzzi, Y Chushak, H Ciallella, AM Clark, V Consonni, PR Daga, S Ekins, S Farag, M Fedorov, D Fourches, D Gadaleta, F Gao, JM Gearhart, G Goh, JM Goodman, F Grisoni, CM Grulke, T Hartung, M Hirn, P Karpov, A Korotcov, GJ Lavado, M Lawless, X Li, T Luechtefeld, F Lunghini, GF Mangiatordi, G Marcou, D Marsh, T Martin, A Mauri, EN Muratov, GJ Myatt, D-T Nguyen, O Nicolotti, R Note, P Pande, AK Parks, T Peryea, AH Polash, R Rallo, A Roncaglioni, C Rowlands, P Ruiz, DP Russo, A Sayed, R Sayre, T Sheils, C Siegel, AC Silva, A Simeonov, S Sosnin, N Southall, J Strickland, Y Tang, B Teppen, IV Tetko, D Thomas, V Tkachenko, R Todeschini, C Toma, I Tripodi, D Trisciuzzi, A Tropsha, A Varnek, K Vukovic, Z Wang, L Wang, KM Waters, AJ Wedlake, SJ Wijeyesakere, D Wilson, Z Xiao, H Yang, G Zahoranszky-Kohalmi, AV Zakharov, FF Zhang, Z Zhang, T Zhao, H Zhu, KM Zorn, W Casey, NC Kleinstreuer
– Environ Health Perspect
(2021)
129,
047013
(DOI: 10.1289/EHP8495)
VRAI-selectivity: calculation of selectivity beyond transition state theory
S Lee, JM Goodman
– Organic & biomolecular chemistry
(2021)
19,
3940
(DOI: 10.1039/d1ob00234a)

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