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Francesca Grisoni
Francesca Grisoni
Assistant Professor, Molecular Machine Learning at Eindhoven University of Technology
Dirección de correo verificada de tue.nl
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Año
Drug discovery with explainable artificial intelligence
J Jiménez-Luna*, F Grisoni*, G Schneider
Nature Machine Intelligence 2 (10), 573-584, 2020
6762020
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
3552018
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
3192016
Multivariate comparison of classification performance measures
D Ballabio, F Grisoni, R Todeschini
Chemometrics and Intelligent Laboratory Systems 174, 33-44, 2018
2852018
Geometric deep learning on molecular representations
K Atz*, F Grisoni*, G Schneider
Nature Machine Intelligence 3 (12), 1023-1032, 2021
2572021
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
2262021
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
1622020
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
1602020
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
1452020
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
1112016
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
1032022
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
982021
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
982018
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
962021
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
942018
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
872018
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
752023
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
712023
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
662016
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
642018
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