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

by Sahigara, Faizan, Ballabio, Davide, Todeschini, Roberto, Consonni, Viviana
Published 2013

Data Analysis in Chemistry and Bio-Medical Sciences

by Todeschini, Roberto, Pazos, Alejandro, Arrasate, Sonia, González-Díaz, Humberto
Published 2016

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

by Mauri, Andrea, Ballabio, Davide, Todeschini, Roberto, Consonni, Viviana
Published 2016

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

by Nembri, Serena, Grisoni, Francesca, Consonni, Viviana, Todeschini, Roberto
Published 2016

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

by Chavan, Swapnil, Nicholls, Ian A., Karlsson, Björn C. G., Rosengren, Annika M., Ballabio, Davide, Consonni, Viviana, Todeschini, Roberto
Published 2014

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

by 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.
Published 2011

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

by 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.
Published 2016