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Theoretical and Computational Chemistry

Working Paper

The surprising ineffectiveness of molecular dynamics coordinates for predicting bioactivity with machine learning

Emanuele Criscuolo, Rıza Özçelik, Derek van Tilborg, Francesca Grisoni

Version 1 posted 18 December 2024

228

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Materials Science

Working Paper

Automated navigation of condensate phase behavior with active machine learning

Yannick Leurs, Willem van den Hout, Andrea Gardin, Joost van Dongen, Jan van Hest, Francesca Grisoni, Luc Brunsveld

Version 1 posted 04 December 2024

339

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Biological and Medicinal Chemistry

Working Paper

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

Michael Moret, Lukas Friedrich, Francesca Grisoni, Daniel Merk, Gisbert Schneider

Version 1 posted 07 November 2019

1,287

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3

Citations

Biological and Medicinal Chemistry

Working Paper

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

Francesca Grisoni, Berend Huisman, Alexander Button, Michael Moret, Kenneth Atz, Daniel Merk, Gisbert Schneider

Version 1 posted 30 December 2020

741

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1

Citations

Theoretical and Computational Chemistry

Working Paper

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

Michael Moret, Moritz Helmstädter, Francesca Grisoni, Gisbert Schneider, Daniel Merk

Version 1 posted 04 March 2021

767

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1

Citations

Biological and Medicinal Chemistry

Review

Chemical language models for de novo drug design: Challenges and opportunities

Francesca Grisoni

Version 1 posted 30 December 2022

832

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1

Citations

Nanoscience

Working Paper

Machine learning-guided high throughput nanoparticle design

Ana Ortiz-Perez, Derek van Tilborg, Roy van der Meel, Francesca Grisoni, Lorenzo Albertazzi

Version 1 posted 29 August 2023

679

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2

Citations

Catalysis

Working Paper

Integrating Genetic Algorithms and Language Models for Enhanced Enzyme Design

Yves Gaetan Nana Teukam, Federico Zipoli, Teodoro Laino, Emanuele Criscuolo, Francesca Grisoni, Matteo Manica

Version 1 posted 13 March 2024

914

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Theoretical and Computational Chemistry

Review

Deep learning for low-data drug discovery: hurdles and opportunities

Derek van Tilborg, Helena Brinkmann, Emanuele Criscuolo, Luke Rossen, Rıza Özçelik, Francesca Grisoni

Version 1 posted 25 January 2024

1,336

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3

Citations

Theoretical and Computational Chemistry

Working Paper

fragSMILES: a Chemical String Notation for Advanced Fragment and Chirality Representation

Fabrizio Mastrolorito, Fulvio Ciriaco, Maria Vittoria Togo, Nicola Gambacorta, Daniela Trisciuzzi, Cosimo Damiano Altomare, Nicola Amoroso, Francesca Grisoni, Orazio Nicolotti

Version 2 posted 23 July 2024

359

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Refine Search

21 results in Francesca Grisoni in Authors: Francesca Grisoni

The surprising ineffectiveness of molecular dynamics coordinates for predicting bioactivity with machine learning

Automated navigation of condensate phase behavior with active machine learning

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

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

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

Chemical language models for de novo drug design: Challenges and opportunities

Machine learning-guided high throughput nanoparticle design

Integrating Genetic Algorithms and Language Models for Enhanced Enzyme Design

Deep learning for low-data drug discovery: hurdles and opportunities

fragSMILES: a Chemical String Notation for Advanced Fragment and Chirality Representation

21 results in Authors: Francesca Grisoni