GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics

por de Bruyn Kops, Christina, Šícho, Martin, Mazzolari, Angelica, Kirchmair, Johannes
Publicado 2020

CYPstrate: A Set of Machine Learning Models for the Accurate Classification of Cytochrome P450 Enzyme Substrates and Non-Substrates

por Holmer, Malte, de Bruyn Kops, Christina, Stork, Conrad, Kirchmair, Johannes
Publicado 2021

ALADDIN: Docking Approach Augmented by Machine Learning for Protein Structure Selection Yields Superior Virtual Screening Performance

por Fan, Ningning, Bauer, Christoph A., Stork, Conrad, de Bruyn Kops, Christina, Kirchmair, Johannes
Publicado 2019

GLORY: Generator of the Structures of Likely Cytochrome P450 Metabolites Based on Predicted Sites of Metabolism

por de Bruyn Kops, Christina, Stork, Conrad, Šícho, Martin, Kochev, Nikolay, Svozil, Daniel, Jeliazkova, Nina, Kirchmair, Johannes
Publicado 2019

Skin Doctor CP: Conformal Prediction of the Skin Sensitization Potential of Small Organic Molecules

por Wilm, Anke, Norinder, Ulf, Agea, M. Isabel, de Bruyn Kops, Christina, Stork, Conrad, Kühnl, Jochen, Kirchmair, Johannes
Publicado 2020