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Theoretical and Computational Chemistry

Working Paper

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

Kenneth Lopez-Perez, Ramon Miranda-Quintana

Version 1 posted 17 January 2024

436

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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

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

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

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

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

Can we predict ambident regioselectivity using the chemical hardness?

Ramon Miranda-Quintana, Alberto Vela, Frank De Proft, Jose L Gazquez

Version 1 posted 27 February 2023

259

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Biological and Medicinal Chemistry

Working Paper

Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets

E. Alexis Flores-Padilla, K. Eurídice Juárez-Mercado, José J. Naveja, Taewon D. Kim, Ramón Alain Miranda-Quintana, José L. Medina-Franco

Version 1 posted 23 September 2021

482

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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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Theoretical and Computational Chemistry

Review

Chemoinformatics and Artificial Intelligence Colloquium: Progress and Challenges to Develop Bioactive Compounds

Jürgen Bajorath, Ana L. Chávez-Hernández, Miquel Duran-Frigola, Eli Fernández-de Gortari, Johann Gasteiger, Edgar López-López, Gerald M. Maggiora, José L. Medina-Franco, Oscar Méndez-Lucio, Jordi Mestres, Ramón Alain Miranda-Quintana, Tudor I. Oprea, Fabien Plisson, Fernando D. Prieto-Martínez, Raquel Rodríguez-Pérez, Paola Rondón-Villarreal, Fernanda I. Saldívar-Gonzalez, Norberto Sánchez-Cruz, Marilia Valli

Version 2 posted 09 August 2022

838

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Refine Search

12 results in Ramon Miranda-Quintana in Authors: Ramon Miranda-Quintana

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

Molecular Similarity: Theory, Applications, and Perspectives

iSIM: Instant Similarity

Alternative weighting schemes for fine-tuned extended similarity index calculations

Sampling and Mapping Chemical Space with Extended Similarity Indices

Exploring activity landscapes with extended similarity: is Tanimoto enough?

Can we predict ambident regioselectivity using the chemical hardness?

Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets

Molecular dynamics simulations and diversity selection by extended continuous similarity indices

Chemoinformatics and Artificial Intelligence Colloquium: Progress and Challenges to Develop Bioactive Compounds

12 results in Authors: Ramon Miranda-Quintana