Journal of Cheminformatics
ISSN: 1758-2946
Publisher: Chemistry Central / BioMed Central
Publications (5)
Classification of substances by health hazard using deep neural networks and molecular electron densities (2024)
Singh S, Zeh G, Freiherr J, Bauer T, Türkmen I, Grasskamp AT
Journal article
An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package (2024)
Bänsch F, Daniel M, Lanig H, Steinbeck C, Zielesny A
Journal article
OWSum: algorithmic odor prediction and insight into structure-odor relationships (2023)
Schicker D, Singh S, Freiherr J, Grasskamp ATT
Journal article
Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds (2022)
Bajorath J, Chávez-Hernández AL, Duran-Frigola M, Fernández-de Gortari E, Gasteiger J, López-López E, Maggiora GM, et al.
Journal article
11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015. (2016)
Lanig H
Journal article, Editorial