| The influence of negative training set size on machine learning-based virtual screening R Kurczab, S Smusz, AJ Bojarski Journal of cheminformatics 6, 1-9, 2014 | 86 | 2014 |
| Robust optimization of SVM hyperparameters in the classification of bioactive compounds WM Czarnecki, S Podlewska, AJ Bojarski Journal of cheminformatics 7, 1-15, 2015 | 80 | 2015 |
| How can SHAP values help to shape metabolic stability of chemical compounds? A Wojtuch, R Jankowski, S Podlewska Journal of cheminformatics 13, 1-20, 2021 | 76 | 2021 |
| Aminergic gpcr–ligand interactions: A chemical and structural map of receptor mutation data M Vass, S Podlewska, IJP De Esch, AJ Bojarski, R Leurs, AJ Kooistra, ... Journal of medicinal chemistry 62 (8), 3784-3839, 2018 | 68 | 2018 |
| MetStabOn—online platform for metabolic stability predictions S Podlewska, R Kafel International journal of molecular sciences 19 (4), 1040, 2018 | 51 | 2018 |
| The influence of the inactives subset generation on the performance of machine learning methods S Smusz, R Kurczab, AJ Bojarski Journal of cheminformatics 5, 1-8, 2013 | 45 | 2013 |
| A multidimensional analysis of machine learning methods performance in the classification of bioactive compounds S Smusz, R Kurczab, AJ Bojarski Chemometrics and Intelligent Laboratory Systems 128, 89-100, 2013 | 39 | 2013 |
| We should at least be able to design molecules that dock well T Cieplinski, T Danel, S Podlewska, S Jastrzebski arXiv preprint arXiv:2006.16955, 2020 | 34 | 2020 |
| Emulating docking results using a deep neural network: a new perspective for virtual screening S Jastrzebski, M Szymczak, A Pocha, S Mordalski, J Tabor, AJ Bojarski, ... Journal of Chemical Information and Modeling 60 (9), 4246-4262, 2020 | 33 | 2020 |
| Structural and Molecular Insight into Piperazine and Piperidine Derivatives as Histamine H3 and Sigma-1 Receptor Antagonists with Promising Antinociceptive … K Szczepańska, S Podlewska, M Dichiara, D Gentile, V Patamia, N Rosier, ... ACS chemical neuroscience 13 (1), 1-15, 2021 | 31 | 2021 |
| Imidazolidine-4-one derivatives in the search for novel chemosensitizers of Staphylococcus aureus MRSA: Synthesis, biological evaluation and molecular modeling studies A Matys, S Podlewska, K Witek, J Witek, AJ Bojarski, J Schabikowski, ... European Journal of Medicinal Chemistry 101, 313-325, 2015 | 30 | 2015 |
| An application of machine learning methods to structural interaction fingerprints—a case study of kinase inhibitors J Witek, S Smusz, K Rataj, S Mordalski, AJ Bojarski Bioorganic & medicinal chemistry letters 24 (2), 580-585, 2014 | 28 | 2014 |
| Docking-based generative approaches in the search for new drug candidates T Danel, J Łęski, S Podlewska, IT Podolak Drug Discovery Today 28 (2), 103439, 2023 | 24 | 2023 |
| Rational design in search for 5-phenylhydantoin selective 5-HT7R antagonists. Molecular modeling, synthesis and biological evaluation K Kucwaj-Brysz, D Warszycki, S Podlewska, J Witek, K Witek, ... European journal of medicinal chemistry 112, 258-269, 2016 | 24 | 2016 |
| Fingerprint-based consensus virtual screening towards structurally new 5-HT6R ligands S Smusz, R Kurczab, G Satała, AJ Bojarski Bioorganic & medicinal chemistry letters 25 (9), 1827-1830, 2015 | 24 | 2015 |
| Generative models should at least be able to design molecules that dock well: A new benchmark T Cieplinski, T Danel, S Podlewska, S Jastrzȩbski Journal of Chemical Information and Modeling 63 (11), 3238-3247, 2023 | 23 | 2023 |
| Molecular modeling of µ opioid receptor ligands with various functional properties: PZM21, SR-17018, morphine, and fentanyl—simulated interaction patterns confronted with … S Podlewska, R Bugno, L Kudla, AJ Bojarski, R Przewlocki Molecules 25 (20), 4636, 2020 | 23 | 2020 |
| Structural modifications of the serotonin 5-HT7 receptor agonist N-(4-cyanophenylmethyl)-4-(2-biphenyl)-1-piperazinehexanamide (LP-211) to improve in vitro microsomal stability … E Lacivita, S Podlewska, L Speranza, M Niso, G Satała, R Perrone, ... European Journal of Medicinal Chemistry 120, 363-379, 2016 | 21 | 2016 |
| Creating the new from the old: Combinatorial libraries generation with machine-learning-based compound structure optimization S Podlewska, WM Czarnecki, R Kafel, AJ Bojarski Journal of chemical information and modeling 57 (2), 133-147, 2017 | 19 | 2017 |
| Structural modifications in the distal, regulatory region of histamine H3 receptor antagonists leading to the identification of a potent anti-obesity agent K Szczepańska, S Pockes, S Podlewska, C Höring, K Mika, G Latacz, ... European Journal of Medicinal Chemistry 213, 113041, 2021 | 15 | 2021 |
