Francesca Grisoni

Research output

Content available in repository 2014 2016 2018 2019 2020 2023 2024 2025

• 64 Article
• 5 Review article
• 4 Chapter
• 3 Comment/Letter to the editor
• 1 More
  • 1 Editorial

Content available in repository

Content available in repository

Search results

• 2025

  A hitchhiker's guide to deep chemical language processing for bioactivity prediction

  Özçelik, R. & Grisoni, F. (Corresponding author), 1 Feb 2025, In: Digital Discovery. 4, 2, p. 316-325 10 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Language Processing 100%
  • Biological Activity 100%
  • Neural Network 100%
  • Natural Language Processing 50%
  • Neural Network Architecture 40%
  1 Citation (Scopus)

  19 Downloads (Pure)

• fragSMILES as a chemical string notation for advanced fragment and chirality representation

  Mastrolorito, F., Ciriaco, F., Togo, M. V., Gambacorta, N., Trisciuzzi, D., Altomare, C. D., Amoroso, N., Grisoni, F. (Corresponding author) & Nicolotti, O. (Corresponding author), 29 Jan 2025, In: Communications Chemistry. 8, 1, 9 p., 26.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Generative Approach 100%
  • String Representation 100%
  • Generative Model 100%
  • Chirality 100%
  • Drug Development 100%
  3 Downloads (Pure)

• Integrating genetic algorithms and language models for enhanced enzyme design

  Nana Teukam, Y. G. (Corresponding author-nrf), Zipoli, F., Laino, T., Criscuolo, E., Grisoni, F. & Manica, M., Jan 2025, In: Briefings in Bioinformatics. 26, 1, 9 p., bbae675.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Enzyme 100%
  • Genetic Algorithm 100%
  • Protein Design 100%
  • Amino Acid 100%
  • Wild Type 50%
  8 Downloads (Pure)
• 2024

  An explainable foundation model for drug repurposing

  Bessadok, A. & Grisoni, F. (Corresponding author), Dec 2024, In: Nature Medicine. 30, 12, p. 3422-3423 2 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Diseases 100%

• Baricitinib and tofacitinib off-target profile, with a focus on Alzheimer's disease

  Faquetti, M. L., Slappendel, L., Bigonne, H., Grisoni, F., Schneider, P., Aichinger, G., Schneider, G., Sturla, S. J. & Burden, A. M. (Corresponding author), 1 Jan 2024, In: Alzheimer's and Dementia: Translational Research & Clinical Interventions. 10, 1, 8 p., e12445.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Tofacitinib 100%
  • Casein Kinase 8%
  • Janus Kinase 8%
  4 Citations (Scopus)

  62 Downloads (Pure)

• Chemical language modeling with structured state space sequence models

  Özçelik, R., de Ruiter, S., Criscuolo, E. & Grisoni, F. (Corresponding author), 22 Jul 2024, In: Nature Communications. 15, 1, 12 p., 6176.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Dynamics 100%
  • De Novo Design 100%
  • Biological Activity 100%
  • Phosphotransferase 100%
  • Kinase 100%
  7 Citations (Scopus)

  22 Downloads (Pure)

• Effectiveness of molecular fingerprints for exploring the chemical space of natural products

  Boldini, D. (Corresponding author), Ballabio, D., Consonni, V., Todeschini, R., Grisoni, F. & Sieber, S. A., 25 Mar 2024, In: Journal of Cheminformatics. 16, 1, 16 p., 35.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Chemical Space 100%
  • Open Source 33%
  • Cheminformatics 33%
  • Pairwise Similarity 33%
  • Optimal Performance 33%
  9 Citations (Scopus)

  113 Downloads (Pure)

• Machine learning-guided high throughput nanoparticle design

  Ortiz-Perez, A., van Tilborg, D., van der Meel, R., Grisoni, F. (Corresponding author) & Albertazzi, L. (Corresponding author), 1 Jul 2024, In: Digital Discovery. 3, 7, p. 1280-1291 12 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Learning System 100%
  • Nanoparticle 100%
  • Polyethylene Glycol 12%
  11 Citations (Scopus)

  40 Downloads (Pure)

• nanoFeatures: a cross-platform application to characterize nanoparticles from super-resolution microscopy images

  Izquierdo-Lozano, C., van Noort, N., van Veen, S., Tholen, M. M. E., Grisoni, F. (Corresponding author) & Albertazzi, L. (Corresponding author), 7 Dec 2024, In: Nanoscale. 16, 45, p. 20885-20892 8 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Nanoparticle 100%
  • Super-Resolution Microscopy 100%
  • Nanomaterial 66%
  • Quantitative Technique 66%
  • Phase Composition 33%
  6 Downloads (Pure)

• Traversing chemical space with active deep learning for low-data drug discovery

  van Tilborg, D. & Grisoni, F. (Corresponding author), Oct 2024, In: Nature Computational Science. 4, 10, p. 786-796 11 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Chemical Space 100%
  • Deep Learning Method 100%
  • Molecular Library 100%
  • Drug Discovery 100%
  • Active Learning 60%
  3 Citations (Scopus)
• 2023

  De Novo Design of Nurr1 Agonists via Fragment-Augmented Generative Deep Learning in Low-Data Regime

  Ballarotto, M., Willems, S., Stiller, T., Nawa, F., Marschner, J. A., Grisoni, F. & Merk, D. (Corresponding author), 22 Jun 2023, In: Journal of Medicinal Chemistry. 66, 12, p. 8170-8177 8 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Ligand 100%
  • Lead 50%
  24 Citations (Scopus)

  64 Downloads (Pure)

• Engineering cytokine therapeutics

  Deckers, J., Anbergen, T., Hokke, A. M., de Dreu, A., Schrijver, D. P., de Bruin, K., Toner, Y. C., Beldman, T., Spangler, J. B., de Greef, T. F. A., Grisoni, F., van der Meel, R., Joosten, L. A. B., Merkx, M., Netea, M. G. (Corresponding author) & Mulder, W. J. M. (Corresponding author), Apr 2023, In: Nature Reviews. Bioengineering. 1, 4, p. 286-303 18 p., e206.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Cytokine 100%
  • Cytokine Biology 33%
  • Autoimmune Disease 16%
  • Genetic Procedures 16%
  • Plasma Half Life 16%
  98 Citations (Scopus)

  161 Downloads (Pure)

• Identification of fluorescently-barcoded nanoparticles using machine learning

  Ortiz-Perez, A., Izquierdo-Lozano, C., Meijers, R., Grisoni, F. & Albertazzi, L. (Corresponding author), 21 Apr 2023, In: Nanoscale Advances. 5, 8, p. 2307-2317 11 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Learning System 100%
  • Nanoparticle 100%
  • Microparticle 60%
  • Polyethylene Glycol 20%
  • Confocal Microscopy 20%
  2 Citations (Scopus)

  57 Downloads (Pure)

• Leveraging molecular structure and bioactivity with chemical language models for de novo drug design

  Moret, M., Pachon Angona, I., Cotos, L., Yan, S., Atz, K., Brunner, C., Baumgartner, M., Grisoni, F. (Corresponding author) & Schneider, G. (Corresponding author), 7 Jan 2023, In: Nature Communications. 14, 1, 12 p., 114.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Immunoglobulin A 100%
  • Medulloblastoma 100%
  68 Citations (Scopus)

  109 Downloads (Pure)

• Machine learning for small molecule drug discovery in academia and industry

  Volkamer, A., Riniker, S., Nittinger, E., Lanini, J., Grisoni, F., Evertsson, E., Rodríguez-Pérez, R. (Corresponding author) & Schneider, N. (Corresponding author), Dec 2023, In: Artificial Intelligence in the Life Sciences. 3, 10 p., 100056.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Learning System 100%
  29 Citations (Scopus)

  204 Downloads (Pure)
• 2022

  Exposing the Limitations of Molecular Machine Learning with Activity Cliffs

  van Tilborg, D., Alenicheva, A. & Grisoni, F. (Corresponding author), 1 Dec 2022, In: Journal of Chemical Information and Modeling. 62, 23, p. 5938-5951 14 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Bioactivity 100%
  • Learning System 100%
  • Biological Activity 100%
  • Drug Discovery 100%
  • Molecular Machines 100%
  99 Citations (Scopus)

  352 Downloads (Pure)

• Identification of novel off targets of baricitinib and tofacitinib by machine learning with a focus on thrombosis and viral infection

  Faquetti, M. L., Grisoni, F., Schneider, P., Schneider, G. & Burden, A. M. (Corresponding author), 5 Dec 2022, In: Scientific Reports. 12, 1, 11 p., 7843.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Hypomagnesemia 100%
  8 Citations (Scopus)

  3 Downloads (Pure)

• Perplexity-Based Molecule Ranking and Bias Estimation of Chemical Language Models

  Moret, M., Grisoni, F. (Corresponding author), Katzberger, P. & Schneider, G. (Corresponding author), 14 Mar 2022, In: Journal of Chemical Information and Modeling. 62, 5, p. 1199-1206 8 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Desired Property 100%
  • Metrics 100%
  • Generation System 100%
  • Design Objective 100%
  • Molecular Design 100%
  16 Citations (Scopus)

  279 Downloads (Pure)

• Predicting molecular activity on nuclear receptors by multitask neural networks

  Valsecchi, C., Collarile, M., Grisoni, F., Todeschini, R., Ballabio, D. (Corresponding author) & Consonni, V., Feb 2022, In: Journal of Chemometrics. 36, 2, 18 p., e3325.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Deep Learning 100%
  • Neural Network 100%
  • Nuclear Receptor 100%
  • QSAR Study 100%
  • Multitask Learning 66%
  14 Citations (Scopus)

  2 Downloads (Pure)

• Structure-based drug discovery with deep learning

  Özçelik, R., van Tilborg, D., Jiménez-Luna, J. & Grisoni, F. (Corresponding author), 26 Dec 2022, In: arXiv. 2022, 18 p., 2212.13295.

  Research output: Contribution to journal › Article › Academic

  Open Access

  • Drug Discovery 100%
• 2021

  Artificial intelligence in drug discovery: recent advances and future perspectives

  Jiménez-Luna, J. (Corresponding author), Grisoni, F., Weskamp, N. & Schneider, G., Sept 2021, In: Expert Opinion on Drug Discovery. 16, 9, p. 949-959 11 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Artificial Intelligence 100%
  • Drug Discovery 100%
  • Deep Learning 50%
  • Learning System 33%
  • Pharmaceutical Chemistry 20%
  216 Citations (Scopus)

  572 Downloads (Pure)

• Beam Search for Automated Design and Scoring of Novel ROR Ligands with Machine Intelligence**

  Moret, M., Helmstädter, M., Grisoni, F., Schneider, G. (Corresponding author) & Merk, D. (Corresponding author), 23 Aug 2021, In: Angewandte Chemie - International Edition. 60, 35, p. 19477-19482 6 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  File

  • Drug Development 100%
  • Drug Discovery 100%
  • Retinoic Acid Receptor 100%
  • Inverse Agonist 100%
  57 Citations (Scopus)

  58 Downloads (Pure)

• CATMoS: Collaborative Acute Toxicity Modeling Suite

  Mansouri, K. (Corresponding author), Karmaus, A. L., Fitzpatrick, J., Patlewicz, G., Pradeep, P., Alberga, D., Alepee, N., Allen, T. E. H., Allen, D., Alves, V. M., Andrade, C. H., Auernhammer, T. R., Ballabio, D., Bell, S., Benfenati, E., Bhattacharya, S., Bastos, J. V., Boyd, S., Brown, J. B. & Capuzzi, S. J. & 82 others, Chushak, Y., Ciallella, H., Clark, A. M., Consonni, V., Daga, P. R., Ekins, S., Farag, S., Fedorov, M., Fourches, D., Gadaleta, D., Gao, F., Gearhart, J. M., Goh, G., Goodman, J. M., Grisoni, F., Grulke, C. M., Hartung, T., Hirn, M., Karpov, P., Korotcov, A., Lavado, G. J., Lawless, M., Li, X., Luechtefeld, T., Lunghini, F., Mangiatordi, G. F., Marcou, G., Marsh, D., Martin, T., Mauri, A., Muratov, E. N., Myatt, G. J., Nguyen, D.-T., Nicolotti, O., Note, R., Pande, P., Parks, A. K., Peryea, T., Polash, A. H., Rallo, R., Roncaglioni, A., Rowlands, C., Ruiz, P., Russo, D. P., Sayed, A., Sayre, R., Sheils, T., Siegel, C., Silva, A. C., Simeonov, A., Sosnin, S., Southall, N., Strickland, J., Tang, Y., Teppen, B., Tetko, I. V., Thomas, D., Tkachenko, V., Todeschini, R., Toma, C., Tripodi, I., Trisciuzzi, D., Tropsha, A., Varnek, A., Vukovic, K., Wang, Z., Wang, L., Waters, K. M., Wedlake, A. J., Wijeyesakere, S. J., Wilson, D., Xiao, Z., Yang, H., Zahoranszky-Kohalmi, G., Zakharov, A. V., Zhang, F. F., Zhang, Z., Zhao, T., Zhu, H., Zorn, K. M., Casey, W. & Kleinstreuer, N. C. (Corresponding author), Apr 2021, In: Environmental Health Perspectives. 129, 4, 18 p., 47013.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  • Acute Toxicity 100%
  • Chemical Compound 11%
  • Applicability Domain 11%
  • Toxic Substance 11%
  92 Citations (Scopus)
• 2020

  Bidirectional Molecule Generation with Recurrent Neural Networks

  Grisoni, F., Moret, M., Lingwood, R. & Schneider, G., 23 Mar 2020, In: Journal of Chemical Information and Modeling. 60, 3, p. 1175-1183 9 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  • Chemical Structure 100%
  • Small Molecule 100%
  • De Novo Design 100%
  • Recurrent Neural Network 100%
  • Neural Network 100%
  144 Citations (Scopus)

• CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

  Mansouri, K., Kleinstreuer, N., Abdelaziz, A. M., Alberga, D., Alves, V. M., Andersson, P. L., Andrade, C. H., Bai, F., Balabin, I., Ballabio, D., Benfenati, E., Bhhatarai, B., Boyer, S., Chen, J., Consonni, V., Farag, S., Fourches, D., García-Sosa, A. T., Gramatica, P. & Grisoni, F. & 52 others, Grulke, C. M., Hong, H., Horvath, D., Hu, X., Huang, R., Jeliazkova, N., Li, J., Li, X., Liu, H., Manganelli, S., Mangiatordi, G. F., Maran, U., Marcou, G., Martin, T., Muratov, E., Nguyen, D.-T., Nicolotti, O., Nikolov, N. G., Norinder, U., Papa, E., Petitjean, M., Piir, G., Pogodin, P., Poroikov, V., Qiao, X., Richard, A. M., Roncaglioni, A., Ruiz, P., Rupakheti, C., Sakkiah, S., Sangion, A., Schramm, K.-W., Selvaraj, C., Shah, I., Sild, S., Sun, L., Taboureau, O., Tang, Y., Tetko, I. V., Todeschini, R., Tong, W., Trisciuzzi, D., Tropsha, A., Van Den Driessche, G., Varnek, A., Wang, Z., Wedebye, E. B., Williams, A. J., Xie, H., Zakharov, A. V., Zheng, Z. & Judson, R. S., Feb 2020, In: Environmental Health Perspectives. 128, 2, p. 27002 027002.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  • Endocrine Disruptor 100%
  143 Citations (Scopus)

• Consensus versus Individual QSARs in Classification: Comparison on a Large-Scale Case Study

  Valsecchi, C., Grisoni, F., Consonni, V. & Ballabio, D., 23 Mar 2020, In: Journal of Chemical Information and Modeling. 60, 3, p. 1215-1223 9 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  • Quantitative Structure 100%
  • Case Study 100%
  • Receptor Binding 100%
  • Androgen Receptor 100%
  • Structure-Activity Relationship 100%
  35 Citations (Scopus)

• Drug discovery with explainable artificial intelligence

  Jimenez-Luna, J., Grisoni, F. & Schneider, G., 1 Oct 2020, In: Nature Machine Intelligence. 2, 10, p. 573-584 12 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Artificial Intelligence 100%
  • Deep Learning 66%
  562 Citations (Scopus)

• Generative molecular design in low data regimes

  Moret, M., Friedrich, L., Grisoni, F., Merk, D. & Schneider, G., Mar 2020, In: Nature Machine Intelligence. 2, 3, p. 171-180 10 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Molecular Design 100%
  • Molecular Entity 100%
  • Design Rule 100%
  • Deep Learning 100%
  • Learning System 100%
  130 Citations (Scopus)

• Geographical identification of Chianti red wine based on ICP-MS element composition

  Bronzi, B., Brilli, C., Beone, G. M., Fontanella, M. C., Ballabio, D., Todeschini, R., Consonni, V., Grisoni, F., Parri, F. & Buscema, M., 15 Jun 2020, In: Food Chemistry. 315, 8 p., 126248.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Red Wine 100%
  • Trace Element 33%
  • Food Authentication 33%
  53 Citations (Scopus)

• NURA: A curated dataset of nuclear receptor modulators

  Valsecchi, C., Grisoni, F., Motta, S., Bonati, L. & Ballabio, D., 15 Nov 2020, In: Toxicology and Applied Pharmacology. 407, 9 p., 115244.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Cell Nucleus Receptor 100%
  • Pharmaceutical Chemistry 15%
  • Drug Development 7%
  • 2,5-Dimethoxy-4-iodoamphetamine 7%
  • Toxicological Risk Assessment 7%
  19 Citations (Scopus)

• Verification of Chromatographic Profile of Primary Essential Oil of Pinus sylvestris L. Combined with Chemometric Analysis

  Allenspach, M., Valder, C., Flamm, D., Grisoni, F. & Steuer, C. (Corresponding author), Jul 2020, In: Molecules. 25, 13, 14 p., 2973.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  • Chemometrics 100%
  • Essential Oil 100%
  • Sesquiterpene 50%
  • Phase Composition 25%
  • Gas Chromatography Mass Spectrometry (GCMS) 25%
  23 Citations (Scopus)
• 2019

  Acceptable-by-design QSARs to predict the dietary biomagnification of organic chemicals in fish

  Grisoni, F. (Corresponding author), Consonni, V. & Vighi, M., Jan 2019, In: Integrated Environmental Assessment and Management. 15, 1, p. 51-63 13 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Quantitative Structure-Activity Relationship 100%
  • Biomagnification 100%
  • Organic Compound 100%
  • Bioaccumulation 100%
  • Molecular Descriptor 50%
  8 Citations (Scopus)

• Deep Ranking Analysis by Power Eigenvectors (DRAPE): A wizard for ranking and multi-criteria decision making

  Todeschini, R., Grisoni, F. & Ballabio, D., 15 Aug 2019, In: Chemometrics and Intelligent Laboratory Systems. 191, p. 129-137 9 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Eigenvector 100%
  • Multiple-Criteria Decision Analysis 100%
  • Principal Components 100%
  • Multivariate Analysis 50%
  • PCA 50%
  8 Citations (Scopus)

• De novo design of anticancer peptides by ensemble artificial neural networks

  Grisoni, F., Neuhaus, C. S., Hishinuma, M., Gabernet, G., Hiss, J. A., Kotera, M. & Schneider, G., 5 Apr 2019, In: Journal of Molecular Modeling. 25, 5, 112.

  Research output: Contribution to journal › Article › Academic › peer-review

  • De Novo Design 100%
  • Anticancer 100%
  • Artificial Neural Network 100%
  • Peptide Sequence 25%
  • Antineoplastic Activity 25%
  49 Citations (Scopus)

• Design of Natural-Product-Inspired Multitarget Ligands by Machine Learning

  Grisoni, F., Merk, D., Friedrich, L. & Schneider, G., 18 Jun 2019, In: ChemMedChem. 14, 12, p. 1129-1134 6 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Natural Product 100%
  • Virtual Screening 100%
  • Galantamine 100%
  • Bioactivity 100%
  • Occurrence in Nature 100%
  30 Citations (Scopus)

• Integrated QSAR Models to Predict Acute Oral Systemic Toxicity

  Ballabio, D. (Corresponding author), Grisoni, F., Consonni, V. & Todeschini, R., 1 Aug 2019, In: Molecular Informatics. 38, 8-9, 1800124.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Acute Toxicity 100%
  • Quantitative Structure-Activity Relationship 100%
  • Computational Toxicology 50%
  40 Citations (Scopus)

• Machine Learning Consensus To Predict the Binding to the Androgen Receptor within the CoMPARA Project

  Grisoni, F., Consonni, V. & Ballabio, D., 28 May 2019, In: Journal of Chemical Information and Modeling. 59, 5, p. 1839-1848 10 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Androgen Receptor 100%
  • Cooperation 16%
  • Adverse Event 16%
  • Hormonal Regulation 16%
  • In Vitro 16%
  39 Citations (Scopus)

• On the Misleading Use of QF32 for QSAR Model Comparison

  Consonni, V. (Corresponding author), Todeschini, R., Ballabio, D. & Grisoni, F., Jan 2019, In: Molecular Informatics. 38, 1-2, 1800029.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Quantitative Structure-Activity Relationship 100%
  • Molecular Design 100%
  • Pharmaceutical Chemistry 33%
  • Animal Testing 33%
  33 Citations (Scopus)

• Predictive models in ecotoxicology: Bridging the gap between scientific progress and regulatory applicability—Remarks and research needs

  Vighi, M. (Corresponding author), Barsi, A., Focks, A. & Grisoni, F., May 2019, In: Integrated Environmental Assessment and Management. 15, 3, p. 345-351 7 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Ecosystem Toxicology 100%
  • Quantitative Structure-Activity Relationship 100%
  7 Citations (Scopus)

• Structural alerts for the identification of bioaccumulative compounds

  Valsecchi, C., Grisoni, F., Consonni, V. & Ballabio, D. (Corresponding author), Jan 2019, In: Integrated Environmental Assessment and Management. 15, 1, p. 19-28 10 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Bioaccumulation 100%
  • Bioconcentration 66%
  • Registration, Evaluation, Authorisation and Restriction of Chemicals 66%
  10 Citations (Scopus)
• 2018

  Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics

  Merk, D., Grisoni, F., Friedrich, L., Gelzinyte, E. & Schneider, G., 28 Jun 2018, In: Journal of Medicinal Chemistry. 61, 12, p. 5442-5447 6 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Natural Product 100%
  • Retinoid X Receptor 100%
  • DNA Template 50%
  • De Novo Design 25%
  • Biological Activity 25%
  39 Citations (Scopus)

• De Novo Design of Bioactive Small Molecules by Artificial Intelligence

  Merk, D., Friedrich, L., Grisoni, F. & Schneider, G., Jan 2018, In: Molecular Informatics. 37, 1-2, 1700153.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  • Pharmaceutical Chemistry 100%
  • Receptor 100%
  • Retinoid 100%
  • PPAR Agonist 100%
  • Artificial Intelligence 100%
  277 Citations (Scopus)

• Designing Anticancer Peptides by Constructive Machine Learning

  Grisoni, F., Neuhaus, C. S., Gabernet, G., Müller, A. T., Hiss, J. A. & Schneider, G., 6 Jul 2018, In: ChemMedChem. 13, 13, p. 1300-1302 3 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Anticancer 100%
  • Learning System 100%
  • Peptide Sequence 66%
  • Cancer Cell 66%
  • Chemical Structure 33%
  79 Citations (Scopus)

• Detecting the bioaccumulation patterns of chemicals through data-driven approaches

  Grisoni, F., Consonni, V. & Vighi, M., Oct 2018, In: Chemosphere. 208, p. 273-284 12 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Bioconcentration 100%
  • Bioaccumulation 100%
  • Biomagnification 80%
  • Aquatic Environment 25%
  • Octanol 25%
  17 Citations (Scopus)

• Lipophilicity prediction of peptides and peptide derivatives by consensus machine learning

  Fuchs, J. A., Grisoni, F., Kossenjans, M., Hiss, J. A. & Schneider, G., 1 Sept 2018, In: MedChemComm. 9, 9, p. 1538-1546 9 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Lipophilicity 100%
  • Peptide Derivative 100%
  • Pharmaceutical Chemistry 25%
  • Drug 25%
  • Amino Acid 25%
  18 Citations (Scopus)

• Mapping of Activity through Dichotomic Scores (MADS): A new chemoinformatic approach to detect activity-rich structural regions

  Todeschini, R., Consonni, V., Ballabio, D. & Grisoni, F., Apr 2018, In: Journal of Chemometrics. 32, 4, e2994.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Structure 100%
  • Chemoinformatics 100%
  • Absence 100%
  1 Citation (Scopus)

• Multivariate comparison of classification performance measures

  Ballabio, D., Grisoni, F. & Todeschini, R., 15 Mar 2018, In: Chemometrics and Intelligent Laboratory Systems. 174, p. 33-44 12 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  • Performance Measure 100%
  • Classification Performance 100%
  • Classification Models 25%
  • Classification Task 25%
  • Binary Classification 25%
  242 Citations (Scopus)

• Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity

  Grisoni, F., Merk, D., Consonni, V., Hiss, J. A., Giani Tagliabue, S., Todeschini, R. & Schneider, G., 2018, In: Communications Chemistry. 1, 57.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  • Cannabinoid Receptor 100%
  • Occurrence in Nature 100%
  • DNA Template 50%
  • Pharmacophore 50%
  • Cannabinoid 50%

• Scaffold hopping from synthetic RXR modulators by virtual screening and de novo design

  Merk, D., Grisoni, F., Friedrich, L., Gelzinyte, E. & Schneider, G., 1 Aug 2018, In: MedChemComm. 9, 8, p. 1289-1292 4 p.

  Research output: Contribution to journal › Article › Academic › peer-review

  • De Novo Design 100%
  • Retinoid X Receptor 100%
  • Eicosanoid Receptor 33%
  20 Citations (Scopus)

• Tuning artificial intelligence on the de novo design of natural-product-inspired retinoid X receptor modulators

  Merk, D., Grisoni, F., Friedrich, L. & Schneider, G., 1 Dec 2018, In: Communications Chemistry. 1, 1, 68.

  Research output: Contribution to journal › Article › Academic › peer-review

  Open Access

  • De Novo Design 100%
  • Artificial Intelligence 100%
  • Retinoid X Receptor 100%
  • Receptor Modulator 100%
  • Natural Product 100%
  83 Citations (Scopus)