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 |
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 | 13 | 2022 |
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 | 12 | 2023 |
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 on SARS-CoV-2: Designing antiviral candidates with conditional generative models 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 |