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Extended similarity

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5 results in Keywords: Extended similarity

Theoretical and Computational Chemistry

Molecular dynamics simulations and diversity selection by extended continuous similarity indices

Anita Rácz, Levente Mihalovits, Dávid Bajusz, Károly Héberger, Ramon Miranda-Quintana

Version 1 posted 01 April 2022

211

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Theoretical and Computational Chemistry

Alternative weighting schemes for fine-tuned extended similarity index calculations

Kenneth Lopez Perez, Anita Racz, David Bajusz, Camila Gonzalez, Karoly Heberger, Ramon Miranda-Quintana

Version 1 posted 05 February 2024

95

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Theoretical and Computational Chemistry

Sampling Chemical Space: Activity Cliffs, Extended Similarity, and ML Performance

Kenneth Lopez-Perez, Ramon Miranda-Quintana

Version 1 posted 17 January 2024

333

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Theoretical and Computational Chemistry

Sampling and Mapping Chemical Space with Extended Similarity Indices

Kenneth Lopez Perez, Edgar Lopez Lopez, Jose Luis Medina Franco, Ramon Miranda-Quintana

Version 1 posted 26 July 2023

249

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Theoretical and Computational Chemistry

Exploring activity landscapes with extended similarity: is Tanimoto enough?

Timothy Dunn, Edgar Lopez-Lopez, Taewon Kim, Jose Luis Medina Franco, Ramon Miranda-Quintana

Version 1 posted 25 January 2023

573

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