Theoretical Insights into Specific Ion Effects and Strong‐Weak Acid‐Base Rules for Ions in Solution: Deriving the Law of Matching Solvent Affinities from First Principles

por Miranda‐Quintana, Ramón Alain, Smiatek, Jens
Publicado 2020

Extended Similarity Methods for Efficient Data Mining in Imaging Mass Spectrometry

por Ellin, Nicholas R., Miranda-Quintana, Ramón Alain, Prentice, Boone M.
Publicado 2023

Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 1: Theory and characteristics(†)

por Miranda-Quintana, Ramón Alain, Bajusz, Dávid, Rácz, Anita, Héberger, Károly
Publicado 2021

Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 2: speed, consistency, diversity selection

por Miranda-Quintana, Ramón Alain, Rácz, Anita, Bajusz, Dávid, Héberger, Károly
Publicado 2021

Extended many-item similarity indices for sets of nucleotide and protein sequences

por Bajusz, Dávid, Miranda-Quintana, Ramón Alain, Rácz, Anita, Héberger, Károly
Publicado 2021

Machine learning models for classification tasks related to drug safety

por Rácz, Anita, Bajusz, Dávid, Miranda-Quintana, Ramón Alain, Héberger, Károly
Publicado 2021

Molecular Dynamics Simulations and Diversity Selection by Extended Continuous Similarity Indices

por Rácz, Anita, Mihalovits, Levente M., Bajusz, Dávid, Héberger, Károly, Miranda-Quintana, Ramón Alain
Publicado 2022

Sampling and Mapping Chemical Space with Extended Similarity Indices

por López-Pérez, Kenneth, López-López, Edgar, Medina-Franco, José L., Miranda-Quintana, Ramón Alain
Publicado 2023

Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents

por Miranda-Quintana, Ramón Alain, Heidar-Zadeh, Farnaz, Fias, Stijn, Chapman, Allison E. A., Liu, Shubin, Morell, Christophe, Gómez, Tatiana, Cárdenas, Carlos, Ayers, Paul W.
Publicado 2022

Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles

por Miranda-Quintana, Ramón Alain, Heidar-Zadeh, Farnaz, Fias, Stijn, Chapman, Allison E. A., Liu, Shubin, Morell, Christophe, Gómez, Tatiana, Cárdenas, Carlos, Ayers, Paul W.
Publicado 2022

Evaluation of the molecular inclusion process of β-hexachlorocyclohexane in cyclodextrins

por Ferino-Pérez, Anthuan, Gamboa-Carballo, Juan José, Ranguin, Ronald, Levalois-Grützmacher, Joëlle, Bercion, Yves, Gaspard, Sarra, Miranda-Quintana, Ramón Alain, Arias, Melvin, Jáuregui-Haza, Ulises J.
Publicado 2019

Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds

por Bajorath, Jürgen, Chávez-Hernández, Ana L., Duran-Frigola, Miquel, Fernández-de Gortari, Eli, Gasteiger, Johann, López-López, Edgar, Maggiora, Gerald M., Medina-Franco, José L., Méndez-Lucio, Oscar, Mestres, Jordi, Miranda-Quintana, Ramón Alain, Oprea, Tudor I., Plisson, Fabien, Prieto-Martínez, Fernando D., Rodríguez-Pérez, Raquel, Rondón-Villarreal, Paola, Saldívar-Gonzalez, Fernanda I., Sánchez-Cruz, Norberto, Valli, Marilia
Publicado 2022