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Analytical Chemistry

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Theoretical and Computational Chemistry

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Molecular Fingerprint

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5 results in Keywords: Molecular Fingerprint

Theoretical and Computational Chemistry

Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning

Luka Stojanovic, Milos Popovic, Nebojsa Tijanic, Goran Rakocevic, Marko Kalinic

Version 2 posted 22 July 2020

1,313

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Theoretical and Computational Chemistry

Populating Chemical Space with Peptides using a Genetic Algorithm

Alice Capecchi, Alain Zhang, Jean-Louis Reymond

Version 2 posted 09 December 2019

792

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Analytical Chemistry

Molecular Fingerprints Optimization for Enhanced Predictive Modeling

Viktoriia Turkina, Melanie R.W. Messih, Etienne Kant, Jelle Gringhuis, Annemieke Petrignani, Garry Corthals, Jake W. O'Brien, Saer Samanipour

Version 1 posted 26 February 2024

659

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1

Citations

Theoretical and Computational Chemistry

Biosynfoni: A Biosynthesis-informed and Interpretable Lightweight Molecular Fingerprint

Lucina-May Nollen, David Meijer, Maria Sorokina, Justin van der Hooft

Version 1 posted 12 February 2025

214

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Theoretical and Computational Chemistry

Using Domain-specific Fingerprints Generated Through Neural Networks to Enhance Ligand-based Virtual Screening.

Janosch Menke, Oliver Koch

Version 1 posted 31 August 2020

893

Downloads

1

Citations