Reproducibility in cheminformatics and computational chemistry research: certainly we can do better than this

por Landrum, Gregory A
Publicado 2013

Open-source platform to benchmark fingerprints for ligand-based virtual screening

por Riniker, Sereina, Landrum, Gregory A
Publicado 2013

Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods

por Riniker, Sereina, Landrum, Gregory A
Publicado 2013

DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment

por Lehner, Marc T., Katzberger, Paul, Maeder, Niels, Schiebroek, Carl C.G., Teetz, Jakob, Landrum, Gregory A., Riniker, Sereina
Publicado 2023

Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria

por Riniker, Sereina, Landrum, Gregory A., Montanari, Floriane, Villalba, Santiago D., Maier, Julie, Jansen, Johanna M., Walters, W. Patrick, Shelat, Anang A.
Publicado 2018