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Authors whose works are in public domain in at least one jurisdiction

List of works by Francesca Grisoni

A QSTR-Based Expert System to Predict Sweetness of Molecules

scientific article published on 25 July 2017

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

article

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

scientific article published on 18 December 2018

Artificial intelligence for natural product drug discovery ⬇️

scientific article from 2023

Artificial intelligence in drug discovery: recent advances and future perspectives

scientific article published on 2 April 2021

Author Correction: Engineering cytokine therapeutics

scientific article published in 2023

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

scientific article published on 4 March 2021

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

scientific article published on 23 August 2021

Beam‐Search zum automatisierten Entwurf und Scoring neuer ROR‐Liganden mithilfe maschineller Intelligenz**

scientific article published on 19 July 2021

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

scientific article published on 15 September 2016

Bidirectional Molecule Generation with Recurrent Neural Networks

scientific article published on 16 January 2020

CATMoS: Collaborative Acute Toxicity Modeling Suite

scientific article published in April 2021

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

scientific article published in July 2016

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

article published in 2018

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

scientific article published on 07 February 2020

Combining Generative Artificial Intelligence and On-Chip Synthesis for De Novo Drug Design

scientific article published on 30 December 2020

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

scientific article published in June 2021

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

scientific article published on 14 June 2018

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

scientific article published on 02 March 2020

De Novo Design of Bioactive Small Molecules by Artificial Intelligence.

scientific article published on 10 January 2018

De novo Molecular Design with Generative Long Short-term Memory

scientific article published on 01 December 2019

De novo design of anticancer peptides by ensemble artificial neural networks

scientific article published on 05 April 2019

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

scientific article published in August 2019

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

scientific article published on 16 May 2019

Designing anticancer peptides by constructive machine learning.

scientific article published on 21 April 2018

Detecting the bioaccumulation patterns of chemicals through data-driven approaches

scientific article published on 26 May 2018

Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning

scientific article published on 02 October 2018

Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning

scientific article published on 06 December 2018

Drug discovery with explainable artificial intelligence

scientific article published in October 2020

Editorial: Molecular Dynamics and Machine Learning in Drug Discovery

scientific article published in 2021

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

scientific article published on 25 March 2024

Engineering cytokine therapeutics

scientific article published in 2023

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

scientific article published on 3 May 2016

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

scholarly article by Francesca Grisoni et al published 6 July 2018 in ChemMedChem

Front Cover: Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning (ChemistryOpen 1/2019)

scholarly article by Daniel Merk et al published 30 November 2018 in ChemistryOpen

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

Generative molecular design in low data regimes

scientific article published in March 2020

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

scientific article published on 21 January 2020

Geometric deep learning on molecular representations

scientific article published in December 2021

How to weight Hasse matrices and reduce incomparabilities

scholarly article by Francesca Grisoni et al published October 2015 in Chemometrics and Intelligent Laboratory Systems

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

scientific article published on 12 May 2022

Impact of Molecular Descriptors on Computational Models

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

scientific article published on 09 June 2016

Integrated QSAR Models to Predict Acute Oral Systemic Toxicity

article

Investigating the mechanisms of bioconcentration through QSAR classification trees.

scientific article published on 4 January 2016

Lipophilicity prediction of peptides and peptide derivatives by consensus machine learning

scientific article published on 22 August 2018

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

scientific article published on 11 February 2019

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

scholarly article by Roberto Todeschini et al published 18 January 2018 in Journal of Chemometrics

Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening

scientific article

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

scientific article published on 01 January 2018

Multivariate comparison of classification performance measures

scholarly article by Davide Ballabio et al published March 2018 in Chemometrics and Intelligent Laboratory Systems

NURA: A curated dataset of nuclear receptor modulators

scientific article published on 19 September 2020

On the Misleading Use of QF32 for QSAR Model Comparison

scientific article published on 24 August 2018

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

scientific article published on 14 March 2022

Predicting molecular activity on nuclear receptors by multitask neural networks

scientific article published on 9 December 2020

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

scientific article published on 25 March 2019

Predictive models in ecotoxicology: bridging the gap between scientific progress and regulatory applicability. Foreword

scientific article published on 19 February 2018

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

scholarly article published in Communications Chemistry

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

scientific article published on 19 February 2015

Reshaped Sequential Replacement algorithm: An efficient approach to variable selection

scholarly article by Matteo Cassotti et al published April 2014 in Chemometrics and Intelligent Laboratory Systems

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

scholarly article by Francesca Grisoni et al published 17 February 2014 in Journal of Chemometrics

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

Scaffold hopping from synthetic RXR modulators by virtual screening and design

scientific article published on 06 June 2018

Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation

scientific article published in Scientific Reports

Structural alerts for the identification of bioaccumulative compounds

scientific article published on 11 September 2018

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

scholarly article published 22 October 2018

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

scientific article published on 28 June 2020

Weighted power–weakness ratio for multi-criteria decision making

scholarly article by Roberto Todeschini et al published August 2015 in Chemometrics and Intelligent Laboratory Systems

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