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Molecular Informatics|July 24, 2024
Distinct binding hotspots for natural and synthetic agonists of FFA4 from in silico approachesGuillaume Patient, Corentin Bedart, Naim A Khan, et al.
Molecular Informatics|July 20, 2024
Best of both worlds: An expansion of the state of the art pKa model with data from three industrial partnersRobert Fraczkiewicz, Huy Quoc Nguyen, Newton Wu, et al.
Molecular Informatics|July 20, 2024
Exploring drug repositioning possibilities of kinase inhibitors via molecular simulationQing-Xin Wang, Jiao Cai, Zi-Jun Chen, et al.
Molecular Informatics|July 8, 2024
Multi-Task ADME/PK prediction at industrial scale: leveraging large and diverse experimental datasetsMoritz Walter, Jens M Borghardt, Lina Humbeck, et al.
Molecular Informatics|July 9, 2024
Navigating pharmacophore space to identify activity discontinuities: A case study with BCR-ABLMaroua Lejmi, Damien Geslin, Ronan Bureau, et al.
Molecular Informatics|July 9, 2024
DIGEP-Pred 2.0: A web application for predicting drug-induced cell signaling and gene expression changesSergey M Ivanov, Anastasia V Rudik, Alexey A Lagunin, et al.
Molecular Informatics|May 28, 2024
Chemoinformatic regression methods and their applicability domainThomas-Martin Dutschmann, Valerie Schlenker, Knut Baumann
Molecular Informatics|April 15, 2024
Discovery of a pocket network on the domain 5 of the TrkB receptor - A potential new target in the quest for the new ligandsMirjana Antonijevic, Jana Sopkova-de Oliveira Santos, Patrick Dallemagne, et al.
Molecular Informatics|December 18, 2024
Protein Binding Site Representation in Latent SpaceFrederieke Lohmann, Stephan Allenspach, Kenneth Atz, et al.
Molecular Informatics|January 11, 2025
Improving Molecular Design with Direct Inverse Analysis of QSAR/QSPR ModelYuto Shino, Hiromasa Kaneko
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