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

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

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)

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)

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

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

J Am Chem Soc

(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)

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 & Technology

(2020)

7461

(doi: 10.1021/acs.est.0c01105)

Professor Jonathan Goodman

Professor of Chemistry

(Full list of publications)

Professor Goodman discusses his research

Publications

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College

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Study at Cambridge

About the University

Research at Cambridge