Greta Markert

PaccMannRL: De novo generation of hit-like anticancer molecules from transcriptomic data via reinforcement learning

Jannis Born, Matteo Manica, Ali Oskooei et al. · iScience · 2021 · 89 citations · Full text

Explaining Blood–Brain Barrier Permeability of Small Molecules by Integrated Analysis of Different Transport Mechanisms

Fleur M.G. Cornelissen, Greta Markert, Ghislaine Deutsch et al. · Journal of Medicinal Chemistry · 2023 · 78 citations · Full text

Data-driven molecular design for discovery and synthesis of novel ligands: a case study on SARS-CoV-2

Jannis Born, Matteo Manica, Joris Cadow et al. · Machine Learning Science and Technology · 2021 · 42 citations · Full text

Combinatorial Chemistry, Drug Target, Engineering +27

Chemical representation learning for toxicity prediction

Jannis Born, Greta Markert, Nikita Janakarajan et al. · Digital Discovery · 2023 · 39 citations · Full text

Engineering, Machine Learning, Proprietary Toxicity Dataset +18

Prediction of Spin Density, Baird‐Antiaromaticity, and Singlet–Triplet Energy Gap in Triplet‐State Polybenzenoid Systems from Simple Structural Motifs

Greta Markert, Eno Paenurk, Renana Gershoni‐Poranne · Chemistry - A European Journal · 2021 · 26 citations · Full text