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5 results in Keywords: Chemical Diversity

Theoretical and Computational Chemistry

Directional Multiobjective Optimization of Metal Complexes at the Billion-Scale with the tmQMg-L Dataset and PL-MOGA Algorithm

Hannes Kneiding, Ainara Nova, David Balcells

Version 2 posted 25 September 2023

907

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2

Citations

Analytical Chemistry

Tracking the Chemical Diversity of Enzymatically Oxidised Lignin.

Zak Towle, Faye Cruickshank, C. Logan Mackay, David J. Clarke, Louise E. Horsfall

Version 1 posted 05 April 2023

167

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Theoretical and Computational Chemistry

Efficient Exploration of Chemical Space with Docking and Deep-Learning

Ying Yang, Kun Yao, Matthew P. Repasky, Karl Leswing, Robert Abel, Brian Shoichet, Steven Jerome

Version 1 posted 04 March 2021

4,878

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2

Citations

Theoretical and Computational Chemistry

Evaluating the Diversity and Target Addressability of DNA-encoded Libraries using BM-Scaffold Analysis and Machine Learning

Yaelle Fischer, Ruel Cedeno, Dhoha Triki, Bertrand Vivet, Philippe Schambel

Version 1 posted 22 October 2024

134

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Theoretical and Computational Chemistry

Exploiting Vector Pattern Diversity of Molecular Scaffolds for Cheminformatics Tasks in Drug Discovery

Daniela Dolciami, Robert Ziolek, Daniel Davies, Michael Carter, Yi Mok, Richard Sherhod

Version 2 posted 10 January 2024

358

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