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

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

Environ Health Perspect

(2021)

129

47013

(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

Chemical Research in Toxicology

(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

Chemical Research in Toxicology

(2020)

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)

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)

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)

Professor Jonathan Goodman

Professor of Chemistry

(Full list of publications)

Professor Goodman discusses his research

Publications

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College

About the Department

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Study at Cambridge

About the University

Research at Cambridge