Molecular informatics

Keyphrases

Publications

2024

Abdulsalam Y Bande, Sefer Baday
Accelerating Molecular Docking using Machine Learning Methods. Molecular informatics (2024)
Milo Roucairol, Tristan Cazenave
Comparing search algorithms on the retrosynthesis problem. Molecular informatics (2024)
Li Liang, Zhiwen Liu, Xinyi Yang, Yanmin Zhang, Haichun Liu, Yadong Chen
Prediction of blood-brain barrier permeability using machine learning approaches based on various molecular representation. Molecular informatics (2024)
Julia Revillo Imbernon, Jean-Marc Weibel, Eric Ennifar, Gilles Prévost, Esther Kellenberger
Structural analysis of neomycin B and kanamycin A binding Aminoglycosides Modifying Enzymes (AME) and bacterial ribosomal RNA. Molecular informatics (2024)
Bryan Dafniet, Olivier Taboureau
Prediction of adverse drug reactions due to genetic predisposition using deep neural networks. Molecular informatics (2024)
Mirjana Antonijevic, Jana Sopkova-de Oliveira Santos, Patrick Dallemagne, Christophe Rochais
Discovery of a pocket network on the domain 5 of the TrkB receptor - A potential new target in the quest for the new ligands. Molecular informatics (2024)
Colin Bournez, José-Manuel Gally, Samia Aci-Sèche, Philippe Bernard, Pascal Bonnet
Virtual screening of natural products to enhance melanogenosis. Molecular informatics (2024)
Thomas-Martin Dutschmann, Valerie Schlenker, Knut Baumann
Chemoinformatic regression methods and their applicability domain. Molecular informatics (2024)
Milad Rayka, Morteza Mirzaei, Ali Mohammad Latifi
An ensemble-based approach to estimate confidence of predicted protein-ligand binding affinity values. Molecular informatics (2024)
Nejra Granulo, Sergey Sosnin, Daniela Digles, Gerhard F Ecker
The macrocycle inhibitor landscape of SLC-transporter. Molecular informatics (2024)
Asu Busra Temizer, Gökçe Uludoğan, Rıza Özçelik, Taha Koulani, Elif Ozkirimli, Kutlu O Ülgen, Nilgün Karalı, Arzucan Özgür
Exploring data-driven chemical SMILES tokenization approaches to identify key protein-ligand binding moieties. Molecular informatics (2024)
Gian Marco Ghiandoni, Stuart R Flanagan, Michael J Bodkin, Maria Giulia Nizi, Albert Galera-Prat, Annalaura Brai, Beining Chen, James E A Wallace, Dimitar Hristozov, James Webster, Giuseppe Manfroni, Lari Lehtiö, Oriana Tabarrini, Valerie J Gillet
Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors. Molecular informatics (2024)
Milad Rayka, Morteza Mirzaei, Ali Mohammad Latifi
An ensemble-based approach to estimate confidence of predicted protein-ligand binding affinity values. Molecular informatics (2024)

volume 43, number 2, 2024

Shamkhal Baybekov, Pierre Llompart, Gilles Marcou, Patrick Gizzi, Jean-Luc Galzi, Pascal Ramos, Olivier Saurel, Claire Bourban, Claire Minoletti, Alexander Varnek
Kinetic solubility: Experimental and machine-learning modeling perspectives. Molecular informatics 43 (2) (2024)
Shamkhal Baybekov, Pierre Llompart, Gilles Marcou, Patrick Gizzi, Jean-Luc Galzi, Pascal Ramos, Olivier Saurel, Claire Bourban, Claire Minoletti, Alexander Varnek
Kinetic solubility: Experimental and machine-learning modeling perspectives. Molecular informatics 43 (2) (2024)

volume 43, number 3, 2024

Weijie Han, Xiaohe Xu, Qing Fan, Yingchao Yan, Haichun Liu, Yadong Chen, Haichun Liu
In silico construction of a focused fragment library facilitating exploration of chemical space. Molecular informatics 43 (3) (2024)
Asu Busra Temizer, Gökçe Uludoğan, Rıza Özçelik, Taha Koulani, Elif Ozkirimli, Kutlu O Ülgen, Nilgün Karalı, Arzucan Özgür
Exploring data-driven chemical SMILES tokenization approaches to identify key protein-ligand binding moieties. Molecular informatics 43 (3) (2024)
Asu Busra Temizer, Gökçe Uludoğan, Rıza Özçelik, Taha Koulani, Elif Ozkirimli, Kutlu O Ülgen, Nilgün Karalı, Arzucan Özgür
Exploring data-driven chemical SMILES tokenization approaches to identify key protein-ligand binding moieties. Molecular informatics 43 (3) (2024)
Weijie Han, Xiaohe Xu, Qing Fan, Yingchao Yan, Haichun Liu, Yadong Chen, Haichun Liu
In silico construction of a focused fragment library facilitating exploration of chemical space. Molecular informatics 43 (3) (2024)
Waseem Ali, Salma Jamal, Rishabh Gangwar, Faraz Ahmed, Rahul Sharma, Meetu Agarwal, Javaid Ahmad Sheikh, Abhinav Grover, Sonam Grover
Targeting of essential mycobacterial replication enzyme DnaG primase revealed Mitoxantrone and Vapreotide as novel mycobacterial growth inhibitors. Molecular informatics 43 (3) (2024)
Hao Duan, Chaofeng Lou, Yaxin Gu, Yimeng Wang, Weihua Li, Guixia Liu, Yun Tang
In Silico prediction of inhibitors for multiple transporters via machine learning methods. Molecular informatics 43 (3) (2024)
Hao Duan, Chaofeng Lou, Yaxin Gu, Yimeng Wang, Weihua Li, Guixia Liu, Yun Tang
In Silico prediction of inhibitors for multiple transporters via machine learning methods. Molecular informatics 43 (3) (2024)
Waseem Ali, Salma Jamal, Rishabh Gangwar, Faraz Ahmed, Rahul Sharma, Meetu Agarwal, Javaid Ahmad Sheikh, Abhinav Grover, Sonam Grover
Targeting of essential mycobacterial replication enzyme DnaG primase revealed Mitoxantrone and Vapreotide as novel mycobacterial growth inhibitors. Molecular informatics 43 (3) (2024)

volume 43, number 4, 2024

Gian Marco Ghiandoni, Stuart R Flanagan, Michael J Bodkin, Maria Giulia Nizi, Albert Galera-Prat, Annalaura Brai, Beining Chen, James E A Wallace, Dimitar Hristozov, James Webster, Giuseppe Manfroni, Lari Lehtiö, Oriana Tabarrini, Valerie J Gillet
Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors. Molecular informatics 43 (4) (2024)
Souvik Pore, Arkaprava Banerjee, Kunal Roy
Application of machine learning-based read-across structure-property relationship (RASPR) as a new tool for predictive modelling: Prediction of power conversion efficiency (PCE) for selected classes of organic dyes in dye-sensitized solar cells (DSSCs). Molecular informatics 43 (4) (2024)
Milad Rayka, Morteza Mirzaei, Ali Mohammad Latifi
An ensemble-based approach to estimate confidence of predicted protein-ligand binding affinity values. Molecular informatics 43 (4) (2024)
Itsuki Fukunaga, Yuki Matsukiyo, Kazuma Kaitoh, Yoshihiro Yamanishi
Automatic generation of functional peptides with desired bioactivity and membrane permeability using Bayesian optimization. Molecular informatics 43 (4) (2024)
Itsuki Fukunaga, Yuki Matsukiyo, Kazuma Kaitoh, Yoshihiro Yamanishi
Automatic generation of functional peptides with desired bioactivity and membrane permeability using Bayesian optimization. Molecular informatics 43 (4) (2024)
Gian Marco Ghiandoni, Stuart R Flanagan, Michael J Bodkin, Maria Giulia Nizi, Albert Galera-Prat, Annalaura Brai, Beining Chen, James E A Wallace, Dimitar Hristozov, James Webster, Giuseppe Manfroni, Lari Lehtiö, Oriana Tabarrini, Valerie J Gillet
Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors. Molecular informatics 43 (4) (2024)
Gian Marco Ghiandoni, Stuart R Flanagan, Michael J Bodkin, Maria Giulia Nizi, Albert Galera-Prat, Annalaura Brai, Beining Chen, James E A Wallace, Dimitar Hristozov, James Webster, Giuseppe Manfroni, Lari Lehtiö, Oriana Tabarrini, Valerie J Gillet
Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors. Molecular informatics 43 (4) (2024)
Milad Rayka, Morteza Mirzaei, Ali Mohammad Latifi
An ensemble-based approach to estimate confidence of predicted protein-ligand binding affinity values. Molecular informatics 43 (4) (2024)

volume 43, number 5, 2024

Karina Pikalyova, Alexey A Orlov, Dragos Horvath, Gilles Marcou, Alexander Varnek
Predicting S. aureus antimicrobial resistance with interpretable genomic space maps. Molecular informatics 43 (5) (2024)
Nejra Granulo, Sergey Sosnin, Daniela Digles, Gerhard F Ecker
The macrocycle inhibitor landscape of SLC-transporter. Molecular informatics 43 (5) (2024)

volume 43, number 6, 2024

Abdulsalam Y Bande, Sefer Baday
Accelerating Molecular Docking using Machine Learning Methods. Molecular informatics 43 (6) (2024)
Bryan Dafniet, Olivier Taboureau
Prediction of adverse drug reactions due to genetic predisposition using deep neural networks. Molecular informatics 43 (6) (2024)
Abdulsalam Y Bande, Sefer Baday
Accelerating Molecular Docking using Machine Learning Methods. Molecular informatics 43 (6) (2024)
Xiyu Chen, Sigrid Leyendecker
Kinematic analysis of kinases and their oncogenic mutations - Kinases and their mutation kinematic analysis. Molecular informatics 43 (6) (2024)
Bryan Dafniet, Olivier Taboureau
Prediction of adverse drug reactions due to genetic predisposition using deep neural networks. Molecular informatics 43 (6) (2024)
Myeonghyeon Jeong, Sunyong Yoo
FetoML: Interpretable predictions of the fetotoxicity of drugs based on machine learning approaches. Molecular informatics 43 (6) (2024)
Myeonghyeon Jeong, Sunyong Yoo
FetoML: Interpretable predictions of the fetotoxicity of drugs based on machine learning approaches. Molecular informatics 43 (6) (2024)
Xiyu Chen, Sigrid Leyendecker
Kinematic analysis of kinases and their oncogenic mutations - Kinases and their mutation kinematic analysis. Molecular informatics 43 (6) (2024)

volume 43, number 7, 2024

Alejandro Gómez-García, Ann-Kathrin Prinz, Daniel A Acuña Jiménez, William J Zamora, Haruna L Barazorda-Ccahuana, Miguel Á Chávez-Fumagalli, Marilia Valli, Adriano D Andricopulo, Vanderlan da S Bolzani, Dionisio A Olmedo, Pablo N Solís, Marvin J Núñez, Johny R Rodríguez Pérez, Hoover A Valencia Sánchez, Héctor F Cortés Hernández, Oscar M Mosquera Martinez, Oliver Koch, José L Medina-Franco
Updating and profiling the natural product-likeness of Latin American compound libraries. Molecular informatics 43 (7) (2024)
Alejandro Gómez-García, Ann-Kathrin Prinz, Daniel A Acuña Jiménez, William J Zamora, Haruna L Barazorda-Ccahuana, Miguel Á Chávez-Fumagalli, Marilia Valli, Adriano D Andricopulo, Vanderlan da S Bolzani, Dionisio A Olmedo, Pablo N Solís, Marvin J Núñez, Johny R Rodríguez Pérez, Hoover A Valencia Sánchez, Héctor F Cortés Hernández, Oscar M Mosquera Martinez, Oliver Koch, José L Medina-Franco
Updating and profiling the natural product-likeness of Latin American compound libraries. Molecular informatics 43 (7) (2024)
Thomas-Martin Dutschmann, Valerie Schlenker, Knut Baumann
Chemoinformatic regression methods and their applicability domain. Molecular informatics 43 (7) (2024)
Milo Roucairol, Tristan Cazenave
Comparing search algorithms on the retrosynthesis problem. Molecular informatics 43 (7) (2024)
Julia Revillo Imbernon, Jean-Marc Weibel, Eric Ennifar, Gilles Prévost, Esther Kellenberger
Structural analysis of neomycin B and kanamycin A binding Aminoglycosides Modifying Enzymes (AME) and bacterial ribosomal RNA. Molecular informatics 43 (7) (2024)

volume 43, number 8, 2024

Maroua Lejmi, Damien Geslin, Ronan Bureau, Bertrand Cuissart, Ilef Ben Slima, Nida Meddouri, Amel Borgi, Jean-Luc Lamotte, Alban Lepailleur
Navigating pharmacophore space to identify activity discontinuities: A case study with BCR-ABL. Molecular informatics 43 (8) (2024)
Mirjana Antonijevic, Jana Sopkova-de Oliveira Santos, Patrick Dallemagne, Christophe Rochais
Discovery of a pocket network on the domain 5 of the TrkB receptor - A potential new target in the quest for the new ligands. Molecular informatics 43 (8) (2024)
M Isabel Agea, Ivan Čmelo, Wim Dehaen, Ya Chen, Johannes Kirchmair, David Sedlák, Petr Bartůněk, Martin Šícho, Daniel Svozil
Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library. Molecular informatics 43 (8) (2024)
Anastasia D Fomina, Victoria I Uvarova, Liubov I Kozlovskaya, Vladimir A Palyulin, Dmitry I Osolodkin, Aydar A Ishmukhametov
Ensemble docking based virtual screening of SARS-CoV-2 main protease inhibitors. Molecular informatics 43 (8) (2024)