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Molecular Informatics|May 10, 2023
Compression of molecular fingerprints with autoencoder networksAgnieszka Ilnicka, Gisbert Schneider
Molecular Informatics|April 11, 2023
Gas-to-ionic liquid partition: QSPR modeling and mechanistic interpretationJia-Xi Chang, Jian-Wei Zou, Chao-Yuan Lou, et al.
Molecular Informatics|October 12, 2022
New Pharmacophore Fingerprints and Weight-matrix Learning for Virtual Screening. Application to Bcr-Abl DataHajar Rehioui, Bertrand Cuissart, Abdelkader Ouali, et al.
Molecular Informatics|November 27, 2023
Chemical language models for molecular designJürgen Bajorath
Molecular Informatics|January 10, 2024
Exploring data-driven chemical SMILES tokenization approaches to identify key protein-ligand binding moietiesAsu Busra Temizer, Gökçe Uludoğan, Rıza Özçelik, et al.
Molecular Informatics|December 20, 2023
Targeting of essential mycobacterial replication enzyme DnaG primase revealed Mitoxantrone and Vapreotide as novel mycobacterial growth inhibitorsWaseem Ali, Salma Jamal, Rishabh Gangwar, et al.
Molecular Informatics|June 10, 2024
Structural analysis of neomycin B and kanamycin A binding Aminoglycosides Modifying Enzymes (AME) and bacterial ribosomal RNAJulia Revillo Imbernon, Jean-Marc Weibel, Eric Ennifar, et al.
Molecular Informatics|June 8, 2024
Prediction of adverse drug reactions due to genetic predisposition using deep neural networksBryan Dafniet, Olivier Taboureau
Molecular Informatics|June 8, 2024
Kinematic analysis of kinases and their oncogenic mutations - Kinases and their mutation kinematic analysisXiyu Chen, Sigrid Leyendecker
Molecular Informatics|July 9, 2024
Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand libraryM Isabel Agea, Ivan Čmelo, Wim Dehaen, et al.
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