PaccMannRL: De novo generation of hit-like anticancer molecules from transcriptomic data via reinforcement learning J Born, M Manica, A Oskooei, J Cadow, G Markert, MR Martínez
Iscience 24 (4), 102269, 2021
50 2021 Data-driven molecular design for discovery and synthesis of novel ligands: a case study on SARS-CoV-2 J Born, M Manica, J Cadow, G Markert, NA Mill, M Filipavicius, ...
Machine Learning: Science and Technology 2 (2), 025024, 2021
35 2021 Prediction of Spin Density, Baird‐Antiaromaticity, and Singlet–Triplet Energy Gap in Triplet‐State Polybenzenoid Systems from Simple Structural Motifs G Markert, E Paenurk, R Gershoni‐Poranne
Chemistry–A European Journal 27 (23), 6923-6935, 2021
17 2021 Chemical representation learning for toxicity prediction J Born, G Markert, N Janakarajan, TB Kimber, A Volkamer, MR Martínez, ...
Digital Discovery 2 (3), 674-691, 2023
11 2023 Reprogramming nonribosomal peptide synthetases for site-specific insertion of α-hydroxy acids A Camus, G Truong, PRE Mittl, G Markert, D Hilvert
Journal of the American Chemical Society 144 (38), 17567-17575, 2022
11 2022 Explaining Blood–Brain Barrier Permeability of Small Molecules by Integrated Analysis of Different Transport Mechanisms FMG Cornelissen, G Markert, G Deutsch, M Antonara, N Faaij, I Bartelink, ...
Journal of Medicinal Chemistry 66 (11), 7253-7267, 2023
7 2023 Chemical representation learning for toxicity prediction G Markert, J Born, M Manica, G Schneider, M Rodriguez Martinez
PharML Workshop at ECML-PKDD (European Conference on Machine Learning and …, 2020
6 2020 PaccMannRL: De novo generation of hit-like anticancer molecules from transcriptomic data via reinforcement learning. iScience, 24 (4): 102269 J Born, M Manica, A Oskooei, J Cadow, G Markert, MR Martínez
ISSN, 2021
5 2021 PaccMann (RL): De novo generation of hit-like anticancer molecules from transcriptomic data via reinforcement learning. iScience 2021, 24, 102269 J Born, M Manica, A Oskooei, J Cadow, G Markert, M Rodríguez Martínez
DOI, 0
5 PaccMann J Born, M Manica, J Cadow, G Markert, NA Mill, M Filipavicius, ...
arXiv preprint arXiv:2005.13285, 2020
4 2020 On the automation of de-novo molecular design and chemical synthesis planning: A case study on SARS-CoV-2 J Born, M Manica, J Cadow, G Markert, NA Mill, M Filipavicius, ...
American Chemical Society (ACS) Fall Meeting, 2021
2021 Cover Feature: Prediction of Spin Density, Baird‐Antiaromaticity, and Singlet–Triplet Energy Gap in Triplet‐State Polybenzenoid Systems from Simple Structural Motifs (Chem. Eur … G Markert, E Paenurk, R Gershoni‐Poranne
Chemistry–A European Journal 27 (23), 6818-6818, 2021
2021 Targeted design of antiviral compounds against SARS-CoV-2 with conditional generative models J Born, M Manica, J Cadow, G Markert, NA Mill, M Filipavicius, ...
2020 PaccMann$ J Born, M Manica, J Cadow, G Markert, NA Mill, M Filipavicius, ...
2020 