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

N-Triflylphosphoramides: highly acidic catalysts for asymmetric transformations.

G Caballero-García, JM Goodman

Org Biomol Chem

(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 Gelzinyte, JM Goodman, PJ Russell, P Kukic, S Gutsell

TOXICOLOGY LETTERS

(2021)

350

S17

(doi: 10.17863/CAM.79048)

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

Journal of Cheminformatics

(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)

InChI Version 1.06: Now More Than 99.99 % Reliable

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

(2021)

(doi: 10.21203/rs.3.rs-378701/v1)

Machine Learning in Predictive Toxicology: Recent Applications and Future Directions for Classification Models

MWH Wang, JM Goodman, TEH Allen

Chem Res Toxicol

(2020)

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)

3010

(doi: 10.1021/acs.chemrestox.0c00332)

Professor Jonathan Goodman

Professor of Chemistry

(Full list of publications)

Professor Goodman discusses his research

Publications

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Study at Cambridge

About the University

Research at Cambridge