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Nanoscience

Working Paper

A polynomial equation devised using machine learning to predict the antibacterial activity of silver nanoparticles

Tarun Mateti, Venkat Tummala, Veera Raghav Reddy Y, Rekha Gopalkrishna Pai, Praveen Kumar, Prasoon Agarwal

Version 1 posted 05 October 2023

128

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Theoretical and Computational Chemistry

Working Paper

Explaining and avoiding failures modes in goal-directed generation

Maxime Langevin, Rodolphe Vuilleumier, Marc Bianciotto

Version 2 posted 10 November 2021

689

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Biological and Medicinal Chemistry

Working Paper

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

Jannis Born, Tien Huynh, Astrid Stroobants, Wendy Cornell, Matteo Manica

Version 4 posted 29 October 2021

807

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Theoretical and Computational Chemistry

Working Paper

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 3 posted 21 April 2020

1,835

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Theoretical and Computational Chemistry

Working Paper

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 27 September 2019

1,238

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Organometallic Chemistry

Working Paper

A reactivity map for oxidative addition enables quantitative predictions for multiple catalytic reaction classes

Jingru Lu, Sofia Donnecke, Irina Paci, David Leitch

Version 2 posted 26 August 2021

1,216

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Biological and Medicinal Chemistry

Review

Protein Representations: Encoding Biological Information for Machine Learning in Biocatalysis

David Harding-Larsen, Jonathan Funk, Niklas Gesmar Madsen, Hani Gharabli, Carlos G. Acevedo-Rocha, Stanislav Mazurenko, Ditte Hededam Welner

Version 1 posted 03 April 2024

615

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2

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7 results in predictive models in Keywords: predictive models

A polynomial equation devised using machine learning to predict the antibacterial activity of silver nanoparticles

Explaining and avoiding failures modes in goal-directed generation

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

A reactivity map for oxidative addition enables quantitative predictions for multiple catalytic reaction classes

Protein Representations: Encoding Biological Information for Machine Learning in Biocatalysis

7 results in Keywords: predictive models