The DP5 probability, quantification and visualisation of structural uncertainty in single molecules

por Howarth, Alexander, Goodman, Jonathan M.
Publicado 2022

CONFPASS: Fast DFT Re-Optimizations of Structures from Conformation Searches

por Lam, Ching Ching, Goodman, Jonathan M.
Publicado 2023

Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions

por Lam, Ching Ching, Goodman, Jonathan M.
Publicado 2023

Selecting Chiral BINOL‐Derived Phosphoric Acid Catalysts: General Model To Identify Steric Features Essential for Enantioselectivity

por Reid, Jolene P., Goodman, Jonathan M.
Publicado 2017

DP4-AI automated NMR data analysis: straight from spectrometer to structure

por Howarth, Alexander, Ermanis, Kristaps, Goodman, Jonathan M.
Publicado 2020

MolE8: finding DFT potential energy surface minima values from force-field optimised organic molecules with new machine learning representations

por Lee, Sanha, Ermanis, Kristaps, Goodman, Jonathan M.
Publicado 2022

Interpreting vibrational circular dichroism spectra: the Cai•factor for absolute configuration with confidence

por Lam, Jonathan, Lewis, Richard J., Goodman, Jonathan M.
Publicado 2023

International chemical identifier for reactions (RInChI)

por Grethe, Guenter, Goodman, Jonathan M, Allen, Chad HG
Publicado 2013

International chemical identifier for reactions (RInChI)

por Grethe, Guenter, Blanke, Gerd, Kraut, Hans, Goodman, Jonathan M.
Publicado 2018

A possible extension to the RInChI as a means of providing machine readable process data

por Jacob, Philipp-Maximilian, Lan, Tian, Goodman, Jonathan M., Lapkin, Alexei A.
Publicado 2017

Quantitative In Silico Prediction of the Rate of Protodeboronation by a Mechanistic Density Functional Theory-Aided Algorithm

por Wigh, Daniel S., Tissot, Matthieu, Pasau, Patrick, Goodman, Jonathan M., Lapkin, Alexei A.
Publicado 2023

Dial-a-molecule workshop: computational prediction of reaction outcomes and optimum synthetic routes

por Kilpin, Kelly J., Goodman, Jonathan M., Johnson, A. Peter, Whitby, Richard J.
Publicado 2015

InChI version 1.06: now more than 99.99% reliable

por Goodman, Jonathan M., Pletnev, Igor, Thiessen, Paul, Bolton, Evan, Heller, Stephen R.
Publicado 2021

Potential for Machine Learning to Address Data Gaps in Human Toxicity and Ecotoxicity Characterization

por von Borries, Kerstin, Holmquist, Hanna, Kosnik, Marissa, Beckwith, Katie V., Jolliet, Olivier, Goodman, Jonathan M., Fantke, Peter
Publicado 2023

A Computational and Experimental Investigation of the Origin of Selectivity in the Chiral Phosphoric Acid Catalyzed Enantioselective Minisci Reaction

por Ermanis, Kristaps, Colgan, Avene C., Proctor, Rupert S. J., Hadrys, Barbara W., Phipps, Robert J., Goodman, Jonathan M.
Publicado 2020

Neural network activation similarity: a new measure to assist decision making in chemical toxicology

por Allen, Timothy E. H., Wedlake, Andrew J., Gelžinytė, Elena, Gong, Charles, Goodman, Jonathan M., Gutsell, Steve, Russell, Paul J.
Publicado 2020

(Z)-Selective Takai olefination of salicylaldehydes

por Geddis, Stephen M, Hagerman, Caroline E, Galloway, Warren R J D, Sore, Hannah F, Goodman, Jonathan M, Spring, David R
Publicado 2017

CATMoS: Collaborative Acute Toxicity Modeling Suite

por Mansouri, Kamel, Karmaus, Agnes L., Fitzpatrick, Jeremy, Patlewicz, Grace, Pradeep, Prachi, Alberga, Domenico, Alepee, Nathalie, Allen, Timothy E.H., Allen, Dave, Alves, Vinicius M., Andrade, Carolina H., Auernhammer, Tyler R., Ballabio, Davide, Bell, Shannon, Benfenati, Emilio, Bhattacharya, Sudin, Bastos, Joyce V., Boyd, Stephen, Brown, J.B., Capuzzi, Stephen J., Chushak, Yaroslav, Ciallella, Heather, Clark, Alex M., Consonni, Viviana, Daga, Pankaj R., Ekins, Sean, Farag, Sherif, Fedorov, Maxim, Fourches, Denis, Gadaleta, Domenico, Gao, Feng, Gearhart, Jeffery M., Goh, Garett, Goodman, Jonathan M., Grisoni, Francesca, Grulke, Christopher M., Hartung, Thomas, Hirn, Matthew, Karpov, Pavel, Korotcov, Alexandru, Lavado, Giovanna J., Lawless, Michael, Li, Xinhao, Luechtefeld, Thomas, Lunghini, Filippo, Mangiatordi, Giuseppe F., Marcou, Gilles, Marsh, Dan, Martin, Todd, Mauri, Andrea, Muratov, Eugene N., Myatt, Glenn J., Nguyen, Dac-Trung, Nicolotti, Orazio, Note, Reine, Pande, Paritosh, Parks, Amanda K., Peryea, Tyler, Polash, Ahsan H., Rallo, Robert, Roncaglioni, Alessandra, Rowlands, Craig, Ruiz, Patricia, Russo, Daniel P., Sayed, Ahmed, Sayre, Risa, Sheils, Timothy, Siegel, Charles, Silva, Arthur C., Simeonov, Anton, Sosnin, Sergey, Southall, Noel, Strickland, Judy, Tang, Yun, Teppen, Brian, Tetko, Igor V., Thomas, Dennis, Tkachenko, Valery, Todeschini, Roberto, Toma, Cosimo, Tripodi, Ignacio, Trisciuzzi, Daniela, Tropsha, Alexander, Varnek, Alexandre, Vukovic, Kristijan, Wang, Zhongyu, Wang, Liguo, Waters, Katrina M., Wedlake, Andrew J., Wijeyesakere, Sanjeeva J., Wilson, Dan, Xiao, Zijun, Yang, Hongbin, Zahoranszky-Kohalmi, Gergely, Zakharov, Alexey V., Zhang, Fagen F., Zhang, Zhen, Zhao, Tongan, Zhu, Hao, Zorn, Kimberley M., Casey, Warren, Kleinstreuer, Nicole C.
Publicado 2021

Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite

por Mansouri, Kamel, Karmaus, Agnes, Fitzpatrick, Jeremy, Patlewicz, Grace, Pradeep, Prachi, Alberga, Domenico, Alepee, Nathalie, Allen, Timothy E.H., Allen, Dave, Alves, Vinicius M., Andrade, Carolina H., Auernhammer, Tyler R., Ballabio, Davide, Bell, Shannon, Benfenati, Emilio, Bhattacharya, Sudin, Bastos, Joyce V., Boyd, Stephen, Brown, J.B., Capuzzi, Stephen J., Chushak, Yaroslav, Ciallella, Heather, Clark, Alex M., Consonni, Viviana, Daga, Pankaj R., Ekins, Sean, Farag, Sherif, Fedorov, Maxim, Fourches, Denis, Gadaleta, Domenico, Gao, Feng, Gearhart, Jeffery M., Goh, Garett, Goodman, Jonathan M., Grisoni, Francesca, Grulke, Christopher M., Hartung, Thomas, Hirn, Matthew, Karpov, Pavel, Korotcov, Alexandru, Lavado, Giovanna J., Lawless, Michael, Li, Xinhao, Luechtefeld, Thomas, Lunghini, Filippo, Mangiatordi, Giuseppe F., Marcou, Gilles, Marsh, Dan, Martin, Todd, Mauri, Andrea, Muratov, Eugene N., Myatt, Glenn J., Nguyen, Dac-Trung, Nicolotti, Orazio, Note, Reine, Pande, Paritosh, Parks, Amanda K., Peryea, Tyler, Polash, Ahsan, Rallo, Robert, Roncaglioni, Alessandra, Rowlands, Craig, Ruiz, Patricia, Russo, Daniel, Sayed, Ahmed, Sayre, Risa, Sheils, Timothy, Siegel, Charles, Silva, Arthur C., Simeonov, Anton, Sosnin, Sergey, Southall, Noel, Strickland, Judy, Tang, Yun, Teppen, Brian, Tetko, Igor V., Thomas, Dennis, Tkachenko, Valery, Todeschini, Roberto, Toma, Cosimo, Tripodi, Ignacio, Trisciuzzi, Daniela, Tropsha, Alexander, Varnek, Alexandre, Vukovic, Kristijan, Wang, Zhongyu, Wang, Liguo, Waters, Katrina M., Wedlake, Andrew J., Wijeyesakere, Sanjeeva J., Wilson, Dan, Xiao, Zijun, Yang, Hongbin, Zahoranszky-Kohalmi, Gergely, Zakharov, Alexey V., Zhang, Fagen F., Zhang, Zhen, Zhao, Tongan, Zhu, Hao, Zorn, Kimberley M., Casey, Warren, Kleinstreuer, Nicole C.
Publicado 2021

Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite

por Mansouri, Kamel, Karmaus, Agnes L., Fitzpatrick, Jeremy, Patlewicz, Grace, Pradeep, Prachi, Alberga, Domenico, Alepee, Nathalie, Allen, Timothy E.H., Allen, Dave, Alves, Vinicius M., Andrade, Carolina H., Auernhammer, Tyler R., Ballabio, Davide, Bell, Shannon, Benfenati, Emilio, Bhattacharya, Sudin, Bastos, Joyce V., Boyd, Stephen, Brown, J. B., Capuzzi, Stephen J., Chushak, Yaroslav, Ciallella, Heather, Clark, Alex M., Consonni, Viviana, Daga, Pankaj R., Ekins, Sean, Farag, Sherif, Fedorov, Maxim, Fourches, Denis, Gadaleta, Domenico, Gao, Feng, Gearhart, Jeffery M., Goh, Garett, Goodman, Jonathan M., Grisoni, Francesca, Grulke, Christopher M., Hartung, Thomas, Hirn, Matthew, Karpov, Pavel, Korotcov, Alexandru, Lavado, Giovanna J., Lawless, Michael, Li, Xinhao, Luechtefeld, Thomas, Lunghini, Filippo, Mangiatordi, Giuseppe F., Marcou, Gilles, Marsh, Dan, Martin, Todd, Mauri, Andrea, Muratov, Eugene N., Myatt, Glenn J., Nguyen, Dac-Trung, Nicolotti, Orazio, Note, Reine, Pande, Paritosh, Parks, Amanda K., Peryea, Tyler, Polash, Ahsan H., Rallo, Robert, Roncaglioni, Alessandra, Rowlands, Craig, Ruiz, Patricia, Russo, Daniel P., Sayed, Ahmed, Sayre, Risa, Sheils, Timothy, Siegel, Charles, Silva, Arthur C., Simeonov, Anton, Sosnin, Sergey, Southall, Noel, Strickland, Judy, Tang, Yun, Teppen, Brian, Tetko, Igor V., Thomas, Dennis, Tkachenko, Valery, Todeschini, Roberto, Toma, Cosimo, Tripodi, Ignacio, Trisciuzzi, Daniela, Tropsha, Alexander, Varnek, Alexandre, Vukovic, Kristijan, Wang, Zhongyu, Wang, Liguo, Waters, Katrina M., Wedlake, Andrew J., Wijeyesakere, Sanjeeva J., Wilson, Dan, Xiao, Zijun, Yang, Hongbin, Zahoranszky-Kohalmi, Gergely, Zakharov, Alexey V., Zhang, Fagen F., Zhang, Zhen, Zhao, Tongan, Zhu, Hao, Zorn, Kimberley M., Casey, Warren, Kleinstreuer, Nicole C.
Publicado 2021