Dispirotripiperazine-core compounds, their biological activity with a focus on broad antiviral property, and perspectives in drug design (mini-review)

por Egorova, Anna, Bogner, Elke, Novoselova, Elena, Zorn, Kimberley M., Ekins, Sean, Makarov, Vadim
Publicado 2021

Using Bibliometric Analysis and Machine Learning to Identify Compounds Binding to Sialidase-1

por Klein, Jennifer J., Baker, Nancy C., Foil, Daniel H., Zorn, Kimberley M., Urbina, Fabio, Puhl, Ana C., Ekins, Sean
Publicado 2021

Correction to “Using Bibliometric Analysis and Machine Learning to Identify Compounds Binding to Sialidase-1”

por Klein, Jennifer J., Baker, Nancy C., Foil, Daniel H., Zorn, Kimberley M., Urbina, Fabio, Puhl, Ana C., Ekins, Sean
Publicado 2021

Computational Approaches to Identify Molecules Binding to Mycobacterium tuberculosis KasA

por Puhl, Ana C., Lane, Thomas R., Vignaux, Patricia A., Zorn, Kimberley M., Capodagli, Glenn C., Neiditch, Matthew B., Freundlich, Joel S., Ekins, Sean
Publicado 2020

Ebola Virus Bayesian Machine Learning Models Enable New in Vitro Leads

por Anantpadma, Manu, Lane, Thomas, Zorn, Kimberley M., Lingerfelt, Mary A., Clark, Alex M., Freundlich, Joel S., Davey, Robert A., Madrid, Peter B., Ekins, Sean
Publicado 2019

High Throughput and Computational Repurposing for Neglected Diseases

por Hernandez, Helen W., Soeung, Melinda, Zorn, Kimberley M., Ashoura, Norah, Mottin, Melina, Andrade, Carolina Horta, Caffrey, Conor R., de Siqueira-Neto, Jair Lage, Ekins, Sean
Publicado 2018

Synergistic drug combinations and machine learning for drug repurposing in chordoma

por Anderson, Edward, Havener, Tammy M., Zorn, Kimberley M., Foil, Daniel H., Lane, Thomas R., Capuzzi, Stephen J., Morris, Dave, Hickey, Anthony J., Drewry, David H., Ekins, Sean
Publicado 2020

Déjà vu: Stimulating open drug discovery for SARS-CoV-2

por Ekins, Sean, Mottin, Melina, Ramos, Paulo R.P.S., Sousa, Bruna K.P., Neves, Bruno Junior, Foil, Daniel H., Zorn, Kimberley M., Braga, Rodolpho C., Coffee, Megan, Southan, Christopher, Puhl, Ana C., Andrade, Carolina Horta
Publicado 2020

A Machine Learning Strategy for Drug Discovery Identifies Anti-Schistosomal Small Molecules

por Zorn, Kimberley M., Sun, Shengxi, McConnon, Cecelia L., Ma, Kelley, Chen, Eric K., Foil, Daniel H., Lane, Thomas R., Liu, Lawrence J., El-Sakkary, Nelly, Skinner, Danielle E., Ekins, Sean, Caffrey, Conor R.
Publicado 2021

High-Throughput Phenotypic Screening and Machine Learning Methods Enabled the Selection of Broad-Spectrum Low-Toxicity Antitrypanosomatidic Agents

por Linciano, Pasquale, Quotadamo, Antonio, Luciani, Rosaria, Santucci, Matteo, Zorn, Kimberley M., Foil, Daniel H., Lane, Thomas R., Cordeiro da Silva, Anabela, Santarem, Nuno, B Moraes, Carolina, Freitas-Junior, Lucio, Wittig, Ulrike, Mueller, Wolfgang, Tonelli, Michele, Ferrari, Stefania, Venturelli, Alberto, Gul, Sheraz, Kuzikov, Maria, Ellinger, Bernhard, Reinshagen, Jeanette, Ekins, Sean, Costi, Maria Paola
Publicado 2023

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