| 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 | 63 | 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 | 45 | 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 | 32 | 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 | 28 | 2023 |
| 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 | 21 | 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 | 20 | 2022 |
| 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 | 6 | |
| 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 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 |
