Francesca Grisoni

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Gisbert SchneiderETH ZurichVerified email at ethz.ch
Roberto TodeschiniUniversity of Milano-Bicocca - Full professor of chemometricsVerified email at unimib.it
Viviana ConsonniDept. Earth and Environmental Sciences, Milano-Bicocca UniversityVerified email at unimib.it
Davide BallabioUniversità degli Studi di Milano - BicoccaVerified email at unimib.it
Daniel MerkETH Zurich, Switzerland; Goethe University Frankfurt, GermanyVerified email at pharmchem.uni-frankfurt.de
Lukas FriedrichPrincipal Scientist Computational Chemistry & Biologics, Merck Healthcare, Darmstadt, GermanyVerified email at merckgroup.com
Michaël MoretHarvard Medical SchoolVerified email at hms.harvard.edu
José Jiménez-LunaMicrosoft ResearchVerified email at microsoft.com
Derek van TilborgEindhoven University of TechnologyVerified email at tue.nl
Kenneth AtzAI Scientist at Roche, PhD at ETH ZürichVerified email at ethz.ch
Dr. Jan A. HissETH ZürichVerified email at gmx.org
Cecile ValsecchiPhD Student, Università Milano BicoccaVerified email at campus.unimib.it
Sara VillaUniversity of Milano BicoccaVerified email at unimib.it
Matteo CassottiNovo NordiskVerified email at novonordisk.com
Gisela GabernetYale School of Medicine, Department of PathologyVerified email at yale.edu
Claudia NeuhausPhD Student Computer Assisted Drug Design; ETH ZürichVerified email at pharma.ethz.ch
Rıza ÖzçelikPh.D. Candidate, Biomedical Engineering, Eindhoven University of TechnologyVerified email at tue.nl
Elena GelžinytėUniversity of CambridgeVerified email at cam.ac.uk
Roy van der MeelAssistant Professor, Department of Biomedical Engineering, Eindhoven University of TechnologyVerified email at tue.nl
Maarten MerkxProfessor of Protein Engineering. Eindhoven University of TechnologyVerified email at tue.nl

Francesca Grisoni

Assistant Professor, Molecular Machine Learning at Eindhoven University of Technology

Verified email at tue.nl

drug discovery molecular ML artificial intelligence de novo design cheminformatics


Title Sort by citations Sort by year Sort by title	Cited by Cited by	Year
Drug discovery with explainable artificial intelligence J Jiménez-Luna, F Grisoni, G Schneider Nature Machine Intelligence 2 (10), 573-584, 2020	588	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	330	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	310	2016
Multivariate comparison of classification performance measures D Ballabio, F Grisoni, R Todeschini Chemometrics and Intelligent Laboratory Systems 174, 33-44, 2018	263	2018
Geometric deep learning on molecular representations K Atz, F Grisoni, G Schneider Nature Machine Intelligence 3 (12), 1023-1032, 2021	220	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	181	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	145	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	137	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	137	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	108	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	96	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	84	2021
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	84	2018
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	84	2018
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	80	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	77	2022
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	65	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	64	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	55*	2023
Impact of molecular descriptors on computational models F Grisoni, V Consonni, R Todeschini Computational chemogenomics, 171-209, 2018	54	2018

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