Francesca Grisoni

发表

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

Marco Vighi, Alpar Barsi, Andreas Focks, 2019, Integrated environmental assessment and management.

Molecular Descriptors for Structure-Activity Applications: A Hands-On Approach.

Roberto Todeschini, Davide Ballabio, Viviana Consonni, 2018, Methods in molecular biology.

Generative molecular design in low data regimes

Francesca Grisoni, Gisbert Schneider, Michael Moret, 2020, Nature Machine Intelligence.

Impact of Molecular Descriptors on Computational Models.

Roberto Todeschini, Viviana Consonni, Francesca Grisoni, 2018, Methods in molecular biology.

Structural alerts for the identification of bioaccumulative compounds

Davide Ballabio, Viviana Consonni, Francesca Grisoni, 2018, Integrated environmental assessment and management.

Beware of Unreliable Q2! A Comparative Study of Regression Metrics for Predictivity Assessment of QSAR Models

Roberto Todeschini, Davide Ballabio, Francesca Grisoni, 2016, J. Chem. Inf. Model..

Designing Anticancer Peptides by Constructive Machine Learning

Gisbert Schneider, Francesca Grisoni, Jan A Hiss, 2018, ChemMedChem.

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

Davide Ballabio, Viviana Consonni, Francesca Grisoni, 2019, J. Chem. Inf. Model..

NUclear Receptor Activity (NURA) dataset

Davide Ballabio, Francesca Grisoni, Laura Bonati, 2020 .

NURA: A curated dataset of nuclear receptor modulators.

Davide Ballabio, Francesca Grisoni, Laura Bonati, 2020, Toxicology and applied pharmacology.

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

Davide Ballabio, Roberto Todeschini, Viviana Consonni, 2018 .

Drug discovery with explainable artificial intelligence pdf

Gisbert Schneider, Francesca Grisoni, Jos'e Jim'enez-Luna, 2020, Nature Machine Intelligence.

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

Davide Ballabio, Viviana Consonni, Francesca Grisoni, 2020, J. Chem. Inf. Model..

Generating customized compound libraries for drug discovery with machine intelligence

Francesca Grisoni, Gisbert Schneider, Michael Moret, 2019 .

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

Davide Ballabio, Francesca Grisoni, Roberto Todeschini, 2019, Chemometrics and Intelligent Laboratory Systems.

Investigating the mechanisms of bioconcentration through QSAR classification trees.

Roberto Todeschini, Marco Vighi, Viviana Consonni, 2016, Environment international.

De novo Molecular Design with Generative Long Short-term Memory.

Gisbert Schneider, Francesca Grisoni, G. Schneider, 2019, Chimia.

De Novo Design of Bioactive Small Molecules by Artificial Intelligence

Gisbert Schneider, Francesca Grisoni, Lukas Friedrich, 2018, Molecular informatics.

Predictive Models in Ecotoxicology: Bridging the Gap Between Scientific Progress and Regulatory Applicability.

Marco Vighi, Alpar Barsi, Andreas Focks, 2018, Integrated environmental assessment and management.

On the Misleading Use of QF32 for QSAR Model Comparison

Roberto Todeschini, Davide Ballabio, Viviana Consonni, 2018, Molecular informatics.

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

Gisbert Schneider, Francesca Grisoni, Lukas Friedrich, 2018, Communications Chemistry.

Front Cover: Designing Anticancer Peptides by Constructive Machine Learning (ChemMedChem 13/2018)

Claudia S. Neuhaus, Francesca Grisoni, Gisbert Schneider, 2018 .

Application of the Weighted Power-Weakness Ratio (wPWR) as a Fusion Rule in Ligand–Based Virtual Screening

Roberto Todeschini, Francesca Grisoni, M Cassotti, 2016 .

Integrated QSAR Models to Predict Acute Oral Systemic Toxicity

Roberto Todeschini, Davide Ballabio, Viviana Consonni, 2018, Molecular informatics.

Predicting molecular activity on nuclear receptors by multitask neural networks

Davide Ballabio, Viviana Consonni, Francesca Grisoni, 2020, Journal of Chemometrics.

[Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Molecular Design With Long Short-Term Memory Networks

Francesca Grisoni, Gisbert Schneider, 2019 .

Bidirectional Molecule Generation with Recurrent Neural Networks

Francesca Grisoni, Gisbert Schneider, Michael Moret, 2020, J. Chem. Inf. Model..

Reshaped Sequential Replacement algorithm: an efficient approach to variable selection

Roberto Todeschini, Francesca Grisoni, M Cassotti, 2014 .

Reshaped sequential replacement algorithm (RSR) for variable selection

Francesca Grisoni, R Todeschini, M Cassotti, 2013 .

Multivariate comparison of classification performance measures

Davide Ballabio, Francesca Grisoni, Roberto Todeschini, 2017 .

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

Gisbert Schneider, Viviana Consonni, Francesca Grisoni, 2018, Communications Chemistry.

Design of Natural‐Product‐Inspired Multitarget Ligands by Machine Learning

Gisbert Schneider, Francesca Grisoni, Lukas Friedrich, 2019, ChemMedChem.

Combining generative artificial intelligence and on-chip synthesis for de novo drug design

Gisbert Schneider, Francesca Grisoni, Michael Moret, 2021, Science Advances.

Geometric deep learning on molecular representations pdf

Gisbert Schneider, Francesca Grisoni, Kenneth Atz, 2021, Nature Machine Intelligence.

Nuclear receptor modulators: Catching information by machine learning

Davide Ballabio, Viviana Consonni, Francesca Grisoni, 2021, Biomedical Science and Engineering.

Beam Search Sampling for Molecular Design and Intrinsic Prioritization with Machine Intelligence

Gisbert Schneider, Francesca Grisoni, Michael Moret, 2021 .

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

Gisbert Schneider, Francesca Grisoni, Michael Moret, 2021 .

QSAR models for bioconcentration: is the increase in the complexity justified by more accurate predictions?

Roberto Todeschini, Marco Vighi, Viviana Consonni, 2015, Chemosphere.

ehp CERAPP : Collaborative Estrogen Receptor Activity Prediction Project

Ruili Huang, Igor V. Tetko, Eva Bay Wedebye, 2016 .

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

Ruili Huang, Scott Boyer, Xin Hu, 2020, Environmental health perspectives.

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

Marco Vighi, Viviana Consonni, Francesca Grisoni, 2018, Chemosphere.

Chemometrics and Intelligent Laboratory Systems

Roberto Todeschini, Francesca Grisoni, Serena Nembri, 2015 .

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

Marco Vighi, Viviana Consonni, Francesca Grisoni, 2018, Integrated environmental assessment and management.

A QSTR-Based Expert System to Predict Sweetness of Molecules

Roberto Todeschini, Davide Ballabio, Viviana Consonni, 2017, Front. Chem..

Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation

Gisbert Schneider, Francesca Grisoni, Daniel Merk, 2018, Scientific Reports.

Chemical profiling and multivariate data fusion methods for the identification of the botanical origin of honey.

Marco Orlandi, Davide Ballabio, Francesca Grisoni, 2018, Food chemistry.

Expert QSAR system for predicting the bioconcentration factor under the REACH regulation.

Roberto Todeschini, Marco Vighi, Viviana Consonni, 2016, Environmental research.

Matrix‐based Molecular Descriptors for Prospective Virtual Compound Screening

Roberto Todeschini, Petra Schneider, Gisbert Schneider, 2017, Molecular informatics.

In Silico Prediction of Cytochrome P450-Drug Interaction: QSARs for CYP3A4 and CYP2C9

Roberto Todeschini, Viviana Consonni, Francesca Grisoni, 2016, International journal of molecular sciences.

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

Gisbert Schneider, Francesca Grisoni, Lukas Friedrich, 2018, Journal of medicinal chemistry.

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

Ruili Huang, Igor V. Tetko, Eva Bay Wedebye, 2016, Environmental health perspectives.

A new concept of higher-order similarity and the role of distance/similarity measures in local classification methods

Roberto Todeschini, Davide Ballabio, Viviana Consonni, 2016 .

Reshaped Sequential Replacement for variable selection in QSPR: comparison with other reference methods

Roberto Todeschini, Francesca Grisoni, M Cassotti, 2014 .

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

Gisbert Schneider, Francesca Grisoni, Lukas Friedrich, 2018, MedChemComm.

Variable selection methods : an introduction

Francesca Grisoni, Matteo Cassotti, F. Grisoni, 2012 .

Weighted power–weakness ratio for multi-criteria decision making

Roberto Todeschini, Francesca Grisoni, Serena Nembri, 2015 .