Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions

Por Sahigara, Faizan, Ballabio, Davide, Todeschini, Roberto, Consonni, Viviana
Publicado em 2013

In Silico Prediction of Cytochrome P450-Drug Interaction: QSARs for CYP3A4 and CYP2C9

Por Nembri, Serena, Grisoni, Francesca, Consonni, Viviana, Todeschini, Roberto
Publicado no Int J Mol Sci (2016)

Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems

Por Mauri, Andrea, Ballabio, Davide, Todeschini, Roberto, Consonni, Viviana
Publicado no J Cheminform (2016)

Data Analysis in Chemistry and Bio-Medical Sciences

Por Todeschini, Roberto, Pazos, Alejandro, Arrasate, Sonia, González-Díaz, Humberto
Publicado no Int J Mol Sci (2016)

Towards Global QSAR Model Building for Acute Toxicity: Munro Database Case Study

Por Chavan, Swapnil, Nicholls, Ian A., Karlsson, Björn C. G., Rosengren, Annika M., Ballabio, Davide, Consonni, Viviana, Todeschini, Roberto
Publicado no Int J Mol Sci (2014)

QSAR Modeling: Where have you been? Where are you going to?

Por Cherkasov, Artem, Muratov, Eugene N., Fourches, Denis, Varnek, Alexandre, Baskin, Igor I., Cronin, Mark, Dearden, John, Gramatica, Paola, Martin, Yvonne C., Todeschini, Roberto, Consonni, Viviana, Kuz'min, Victor E., Cramer, Richard, Benigni, Romualdo, Yang, Chihae, Rathman, James, Terfloth, Lothar, Gasteiger, Johann, Richard, Ann, Tropsha, Alexander
Publicado em 2014

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Por Sushko, Iurii, Novotarskyi, Sergii, Körner, Robert, Pandey, Anil Kumar, Rupp, Matthias, Teetz, Wolfram, Brandmaier, Stefan, Abdelaziz, Ahmed, Prokopenko, Volodymyr V., Tanchuk, Vsevolod Y., Todeschini, Roberto, Varnek, Alexandre, Marcou, Gilles, Ertl, Peter, Potemkin, Vladimir, Grishina, Maria, Gasteiger, Johann, Schwab, Christof, Baskin, Igor I., Palyulin, Vladimir A., Radchenko, Eugene V., Welsh, William J., Kholodovych, Vladyslav, Chekmarev, Dmitriy, Cherkasov, Artem, Aires-de-Sousa, Joao, Zhang, Qing-You, Bender, Andreas, Nigsch, Florian, Patiny, Luc, Williams, Antony, Tkachenko, Valery, Tetko, Igor V.
Publicado em 2011

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

Por Mansouri, Kamel, Abdelaziz, Ahmed, Rybacka, Aleksandra, Roncaglioni, Alessandra, Tropsha, Alexander, Varnek, Alexandre, Zakharov, Alexey, Worth, Andrew, Richard, Ann M., Grulke, Christopher M., Trisciuzzi, Daniela, Fourches, Denis, Horvath, Dragos, Benfenati, Emilio, Muratov, Eugene, Wedebye, Eva Bay, Grisoni, Francesca, Mangiatordi, Giuseppe F., Incisivo, Giuseppina M., Hong, Huixiao, Ng, Hui W., Tetko, Igor V., Balabin, Ilya, Kancherla, Jayaram, Shen, Jie, Burton, Julien, Nicklaus, Marc, Cassotti, Matteo, Nikolov, Nikolai G., Nicolotti, Orazio, Andersson, Patrik L., Zang, Qingda, Politi, Regina, Beger, Richard D., Todeschini, Roberto, Huang, Ruili, Farag, Sherif, Rosenberg, Sine A., Slavov, Svetoslav, Hu, Xin, Judson, Richard S.
Publicado no Environ Health Perspect (2016)