Drug discovery with explainable artificial intelligence J Jiménez-Luna*, F Grisoni*, G Schneider Nature Machine Intelligence 2 (10), 573-584, 2020 | 642 | 2020 |
De Novo Design of Bioactive Small Molecules by Artificial Intelligence D Merk, L Friedrich, F Grisoni, G Schneider Molecular informatics 37 (1-2), 1700153, 2018 | 340 | 2018 |
CERAPP: collaborative estrogen receptor activity prediction project K Mansouri, A Abdelaziz, A Rybacka, A Roncaglioni, A Tropsha, A Varnek, ... Environmental health perspectives 124 (7), 1023-1033, 2016 | 314 | 2016 |
Multivariate comparison of classification performance measures D Ballabio, F Grisoni, R Todeschini Chemometrics and Intelligent Laboratory Systems 174, 33-44, 2018 | 272 | 2018 |
Geometric deep learning on molecular representations K Atz*, F Grisoni*, G Schneider Nature Machine Intelligence 3 (12), 1023-1032, 2021 | 242 | 2021 |
Artificial intelligence in drug discovery: recent advances and future perspectives J Jiménez-Luna, F Grisoni, N Weskamp, G Schneider Expert opinion on drug discovery 16 (9), 949-959, 2021 | 204 | 2021 |
Generative molecular design in low data regimes M Moret, L Friedrich, F Grisoni, D Merk, G Schneider Nature Machine Intelligence 2 (3), 171-180, 2020 | 154 | 2020 |
Bidirectional molecule generation with recurrent neural networks F Grisoni, M Moret, R Lingwood, G Schneider Journal of chemical information and modeling 60 (3), 1175-1183, 2020 | 154 | 2020 |
CoMPARA: collaborative modeling project for androgen receptor activity K Mansouri, N Kleinstreuer, AM Abdelaziz, D Alberga, VM Alves, ... Environmental Health Perspectives 128 (2), 027002, 2020 | 141 | 2020 |
Beware of Unreliable Q2! A Comparative Study of Regression Metrics for Predictivity Assessment of QSAR Models R Todeschini, D Ballabio, F Grisoni Journal of Chemical Information and Modeling 56 (10), 1905-1913, 2016 | 110 | 2016 |
Tuning artificial intelligence on the de novo design of natural-product-inspired retinoid X receptor modulators D Merk, F Grisoni, L Friedrich, G Schneider Communications Chemistry 1 (1), 68, 2018 | 98 | 2018 |
Combining generative artificial intelligence and on-chip synthesis for de novo drug design F Grisoni*, BJH Huisman*, AL Button, M Moret, K Atz, D Merk, ... Science Advances 7 (24), eabg3338, 2021 | 95 | 2021 |
CATMoS: collaborative acute toxicity modeling suite K Mansouri, AL Karmaus, J Fitzpatrick, G Patlewicz, P Pradeep, D Alberga, ... Environmental health perspectives 129 (4), 047013, 2021 | 91 | 2021 |
Exposing the limitations of molecular machine learning with activity cliffs D van Tilborg, A Alenicheva, F Grisoni Journal of Chemical Information and Modeling 62 (23), 5938-5951, 2022 | 90 | 2022 |
Designing anticancer peptides by constructive machine learning F Grisoni*, CS Neuhaus*, G Gabernet*, AT Müller, JA Hiss, G Schneider ChemMedChem 13 (13), 1300-1302, 2018 | 90 | 2018 |
Chemical profiling and multivariate data fusion methods for the identification of the botanical origin of honey D Ballabio, E Robotti, F Grisoni, F Quasso, M Bobba, S Vercelli, F Gosetti, ... Food Chemistry 266, 79-89, 2018 | 88 | 2018 |
Leveraging molecular structure and bioactivity with chemical language models for de novo drug design M Moret, I Pachon Angona, L Cotos, S Yan, K Atz, C Brunner, ... Nature Communications 14 (1), 114, 2023 | 68* | 2023 |
In silico prediction of cytochrome P450-drug interaction: QSARs for CYP3A4 and CYP2C9 S Nembri*, F Grisoni*, V Consonni, R Todeschini International journal of molecular sciences 17 (6), 914, 2016 | 67 | 2016 |
Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity F Grisoni, D Merk, V Consonni, JA Hiss, SG Tagliabue, R Todeschini, ... Communications Chemistry 1 (1), 44, 2018 | 63 | 2018 |
Artificial intelligence for natural product drug discovery MW Mullowney, KR Duncan, SS Elsayed, N Garg, JJJ van der Hooft, ... Nature Reviews Drug Discovery 22 (11), 895-916, 2023 | 59 | 2023 |