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chemical libraries

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4 results in Keywords: chemical libraries

Theoretical and Computational Chemistry

From High Dimensions to Human Comprehension: Exploring Dimensionality Reduction for Chemical Space Visualization

Alexey Orlov, Tagir Akhmetshin, Dragos Horvath, Gilles Marcou, Alexandre Varnek

Version 1 posted 16 August 2024

231

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Biological and Medicinal Chemistry

Design and Diversity Analysis of Chemical Libraries in Drug Discovery

Dionisio A. Olmedo, Armando A. Durant-Archibold, José Luis López-Pérez, Jose L. Medina-Franco

Version 1 posted 13 March 2023

1,214

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Organic Chemistry

Predicting Three-Component Reaction Outcomes from 40k Miniaturized Reactant Combinations

Julian Götz, Euan Richards, Iain Stepek, Yu Takahashi, Yi-Lin Huang, Louis Bertschi, Bertran Rubi, Jeffrey Bode

Version 1 posted 13 May 2024

1,292

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Theoretical and Computational Chemistry

Dedenser: a Python command line tool for clustering and downsampling chemical libraries

Armen G. Beck, Jonathan Fine, Yu-hong Lam, Edward C. Sherer, Erik L. Regalado, Pankaj Aggarwal

Version 1 posted 21 October 2024

160

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