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Molecular Informatics|December 13, 2019
MUBD-DecoyMaker 2.0: A Python GUI Application to Generate Maximal Unbiased Benchmarking Data Sets for Virtual Drug ScreeningJie Xia, Shan Li, Yu Ding, et al.
Molecular Informatics|December 17, 2019
iQSPR in XenonPy: A Bayesian Molecular Design AlgorithmStephen Wu, Guillaume Lambard, Chang Liu, et al.
Molecular Informatics|May 16, 2022
Translating from Proteins to Ribonucleic Acids for Ligand-binding Site DetectionLukas Möller, Lorenzo Guerci, Clemens Isert, et al.
Molecular Informatics|February 21, 2020
Deciphering Imidazoline Off-targets by Fishing in the Class A of GPCR fieldTeodora Djikic, Jelica Vucicevic, Jonne Laurila, et al.
Molecular Informatics|February 29, 2020
Using Machine Learning Methods and Structural Alerts for Prediction of Mitochondrial ToxicityJennifer Hemmerich, Florentina Troger, Barbara Füzi, et al.
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.
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