A unified approach to the applicability domain problem of QSAR models

por Horvath, Dragos, Marcou, Gilles, Varnek, Alexandre
Publicado 2010

Hill-Climbing search and diversification within an evolutionary approach to protein structure prediction

por Chira, Camelia, Horvath, Dragos, Dumitrescu, D
Publicado 2011

Generative Topographic Mapping of the Docking Conformational Space

por Horvath, Dragos, Marcou, Gilles, Varnek, Alexandre
Publicado 2019

S4MPLE—Sampler for Multiple Protein-Ligand Entities: Methodology and Rigid-Site Docking Benchmarking

por Hoffer, Laurent, Chira, Camelia, Marcou, Gilles, Varnek, Alexandre, Horvath, Dragos
Publicado 2015

Parallel Generative Topographic Mapping: An Efficient Approach for Big Data Handling

por Lin, Arkadii, Baskin, Igor I., Marcou, Gilles, Horvath, Dragos, Beck, Bernd, Varnek, Alexandre
Publicado 2020

GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design

por Lamanna, Giuseppe, Delre, Pietro, Marcou, Gilles, Saviano, Michele, Varnek, Alexandre, Horvath, Dragos, Mangiatordi, Giuseppe Felice
Publicado 2023

Computational Approaches to the Rational Design of Tubulin-Targeting Agents

por Pérez-Peña, Helena, Abel, Anne-Catherine, Shevelev, Maxim, Prota, Andrea E., Pieraccini, Stefano, Horvath, Dragos
Publicado 2023

Toward in Silico Modeling of Dynamic Combinatorial Libraries

por Casciuc, Iuri, Osypenko, Artem, Kozibroda, Bohdan, Horvath, Dragos, Marcou, Gilles, Bonachera, Fanny, Varnek, Alexandre, Lehn, Jean-Marie
Publicado 2022

Computational screening methodology identifies effective solvents for CO(2) capture

por Orlov, Alexey A., Valtz, Alain, Coquelet, Christophe, Rozanska, Xavier, Wimmer, Erich, Marcou, Gilles, Horvath, Dragos, Poulain, Bénédicte, Varnek, Alexandre, de Meyer, Frédérick
Publicado 2022

Discovery of novel chemical reactions by deep generative recurrent neural network

por Bort, William, Baskin, Igor I., Gimadiev, Timur, Mukanov, Artem, Nugmanov, Ramil, Sidorov, Pavel, Marcou, Gilles, Horvath, Dragos, Klimchuk, Olga, Madzhidov, Timur, Varnek, Alexandre
Publicado 2021

In Silico Mining for Antimalarial Structure-Activity Knowledge and Discovery of Novel Antimalarial Curcuminoids

por Viira, Birgit, Gendron, Thibault, Lanfranchi, Don Antoine, Cojean, Sandrine, Horvath, Dragos, Marcou, Gilles, Varnek, Alexandre, Maes, Louis, Maran, Uko, Loiseau, Philippe M., Davioud-Charvet, Elisabeth
Publicado 2016

Specific Targeting of Plant and Apicomplexa Parasite Tubulin through Differential Screening Using In Silico and Assay-Based Approaches

por Soleilhac, Emmanuelle, Brillet-Guéguen, Loraine, Roussel, Véronique, Prudent, Renaud, Touquet, Bastien, Dass, Sheena, Aci-Sèche, Samia, Kasam, Vinod, Barette, Caroline, Imberty, Anne, Breton, Vincent, Vantard, Marylin, Horvath, Dragos, Botté, Cyrille, Tardieux, Isabelle, Roy, Sylvaine, Maréchal, Eric, Lafanechère, Laurence
Publicado 2018

In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes

por Rayevsky, Alexey V., Poturai, Andrii S., Kravets, Iryna O., Pashenko, Alexander E., Borisova, Tatiana A., Tolstanova, Ganna M., Volochnyuk, Dmitriy M., Borysko, Petro O., Vadzyuk, Olga B., Alieksieieva, Diana O., Zabolotna, Yuliana, Klimchuk, Olga, Horvath, Dragos, Marcou, Gilles, Ryabukhin, Sergey V., Varnek, Alexandre
Publicado 2022

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 2016

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

por Mansouri, Kamel, Kleinstreuer, Nicole, Abdelaziz, Ahmed M., Alberga, Domenico, Alves, Vinicius M., Andersson, Patrik L., Andrade, Carolina H., Bai, Fang, Balabin, Ilya, Ballabio, Davide, Benfenati, Emilio, Bhhatarai, Barun, Boyer, Scott, Chen, Jingwen, Consonni, Viviana, Farag, Sherif, Fourches, Denis, García-Sosa, Alfonso T., Gramatica, Paola, Grisoni, Francesca, Grulke, Chris M., Hong, Huixiao, Horvath, Dragos, Hu, Xin, Huang, Ruili, Jeliazkova, Nina, Li, Jiazhong, Li, Xuehua, Liu, Huanxiang, Manganelli, Serena, Mangiatordi, Giuseppe F., Maran, Uko, Marcou, Gilles, Martin, Todd, Muratov, Eugene, Nguyen, Dac-Trung, Nicolotti, Orazio, Nikolov, Nikolai G., Norinder, Ulf, Papa, Ester, Petitjean, Michel, Piir, Geven, Pogodin, Pavel, Poroikov, Vladimir, Qiao, Xianliang, Richard, Ann M., Roncaglioni, Alessandra, Ruiz, Patricia, Rupakheti, Chetan, Sakkiah, Sugunadevi, Sangion, Alessandro, Schramm, Karl-Werner, Selvaraj, Chandrabose, Shah, Imran, Sild, Sulev, Sun, Lixia, Taboureau, Olivier, Tang, Yun, Tetko, Igor V., Todeschini, Roberto, Tong, Weida, Trisciuzzi, Daniela, Tropsha, Alexander, Van Den Driessche, George, Varnek, Alexandre, Wang, Zhongyu, Wedebye, Eva B., Williams, Antony J., Xie, Hongbin, Zakharov, Alexey V., Zheng, Ziye, Judson, Richard S.
Publicado 2020