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Catalysis

Working Paper

AIMSim: An Accessible Cheminformatics Platform for Similarity Operations on Chemicals Datasets

Himaghna Bhattacharjee, Jackson Burns, Dionisios Vlachos

Version 5 posted 14 October 2022

1,534

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Materials Chemistry

Working Paper

Unraveling the Structural and Property Differences Between Highly Similar Chiral and Racemic Crystals Composed of Analogous Molecules

Kazuki Ishizaki, Daisuke Takagi, Toru Asahi, Masahiro Kuramochi, Takuya Taniguchi

Version 1 posted 27 April 2023

96

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Polymer Science

Working Paper

Calculating Pairwise Similarity of Polymer Ensembles via Earth Mover’s Distance

Jiale Shi, Dylan Walsh, Weizhong Zou, Nathan Rebello, Michael Deagen, Katharina Fransen, Xian Gao, Bradley Olsen, Debra Audus

Version 1 posted 25 September 2023

267

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Theoretical and Computational Chemistry

Working Paper

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

305

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Theoretical and Computational Chemistry

Review

Molecular Similarity: Theory, Applications, and Perspectives

Kenneth Lopez Perez, Juan Avellaneda Tamayo, Lexin Chen, Edgar Lopez Lopez, K. Euridice Juarez Mercado, Jose Luis Medina Franco, Ramon Miranda-Quintana

Version 1 posted 24 November 2023

1,068

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Theoretical and Computational Chemistry

Working Paper

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

137

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Theoretical and Computational Chemistry

Working Paper

iSIM: Instant Similarity

Kenneth Lopez Perez, Taewon Kim, Ramon Miranda-Quintana

Version 1 posted 17 November 2023

1,082

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1

Citations

Biological and Medicinal Chemistry

Review

ViSAS for Entering Chemical Space: Virtual Screening of Analog Series and Related Advances

José J. Naveja-Romero, Fernanda I. Saldívar-González, Diana L. Prado-Romero, Angel J. Ruiz-Moreno, Marco Velasco-Velázquez, Ramón Alain Miranda-Quintana, José L. Medina-Franco

Version 1 posted 26 September 2022

512

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Theoretical and Computational Chemistry

Working Paper

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

595

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Theoretical and Computational Chemistry

Working Paper

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

230

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12 results in similarity in Keywords: similarity

AIMSim: An Accessible Cheminformatics Platform for Similarity Operations on Chemicals Datasets

Unraveling the Structural and Property Differences Between Highly Similar Chiral and Racemic Crystals Composed of Analogous Molecules

Calculating Pairwise Similarity of Polymer Ensembles via Earth Mover’s Distance

Sampling and Mapping Chemical Space with Extended Similarity Indices

Molecular Similarity: Theory, Applications, and Perspectives

Alternative weighting schemes for fine-tuned extended similarity index calculations

iSIM: Instant Similarity

ViSAS for Entering Chemical Space: Virtual Screening of Analog Series and Related Advances

Exploring activity landscapes with extended similarity: is Tanimoto enough?

Molecular dynamics simulations and diversity selection by extended continuous similarity indices

12 results in Keywords: similarity