Professor Jonathan Goodman

Professor of Chemistry

We use chemical informatics, computational chemistry, machine learning and AI to investigate molecules and to discover more about their structure, reactivity, analytical data and properties.

(Full list of publications)

Professor Goodman discusses his research

Publications

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

WIREs Computational Molecular Science

(2022)

e1603

(doi: 10.1002/wcms.1603)

Computational insights on the origin of enantioselectivity in reactions with diarylprolinol silyl ether catalysts via a radical pathway (Jan, 10.1039/d2qo00354f, 2022)

CC Lam, JM Goodman

Organic Chemistry Frontiers

(2022)

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)

3730

(doi: 10.1039/d2qo00354f)

N-Triflylphosphoramides: highly acidic catalysts for asymmetric transformations

G Caballero-García, JM Goodman

Organic & Biomolecular Chemistry

(2021)

9565

(doi: 10.1039/d1ob01708j)

Mechanistically driven identification of novel structural alerts for mitochondrial toxicity

C Gong, KR Przybylak, JM Goodman

Computational Toxicology

(2021)

100183

(doi: 10.1016/j.comtox.2021.100183)

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)

InChI version 1.06: now more than 99.99% reliable

JM Goodman, I Pletnev, P Thiessen, E Bolton, SR Heller

J Cheminform

(2021)

(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

Environmental Health Perspectives

(2021)

129

047013

(doi: 10.1289/ehp8495)

VRAI-selectivity: calculation of selectivity beyond transition state theory.

S Lee, JM Goodman

Organic & Biomolecular Chemistry

(2021)

3940

(doi: 10.1039/D1OB00234A)

Professor Jonathan Goodman

Professor of Chemistry

(Full list of publications)

Professor Goodman discusses his research

Publications

Research Group

Research Interest Groups

Telephone number

Email address

College

About the Department

Departmental Services

Study at Cambridge

About the University

Research at Cambridge