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Analytical Chemistry

Working Paper

Quantitative Characterization of Molecular-Stream Separation

Sven Kochmann, Sergey N. Krylov

Version 2 posted 22 July 2019

607

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Organic Chemistry

Working Paper

Reaction impurity prediction using a data mining approach

Adarsh Arun, Zhen Guo, Simon Sung, Alexei Lapkin

Version 1 posted 06 July 2022

510

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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

455

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Chemical Education

Working Paper

A Spanish Chemoinformatics GitBook for Chemical Data retrieval and Analysis using Python Programming

Fernanda I. Saldívar-González, Diana L. Prado-Romero, B. Raziel Cedillo-González, Ana L. Chávez-Hernández, Juan F. Avellaneda-Tamayo, Alejandro Gómez-García, Luis Juárez-Rivera, José L. Medina-Franco

Version 1 posted 12 January 2024

157

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Biological and Medicinal Chemistry

Working Paper

FragGT: Fragment-based evolutionary molecule generation with gene types

Joshua Meyers, Nathan Brown

Version 1 posted 19 February 2024

360

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Theoretical and Computational Chemistry

Working Paper

Fragment Library of Colombian Natural Products: Generation and Comparative Chemoinformatic Analysis

Ana L. Chávez-Hernández, Johny R. Rodriguez-Pérez, Hector F. Cortés-Hernández, Hoover A. Valencia-Sanchez, Miguel Á. Chávez-Fumagalli, Jose L. Medina-Franco

Version 1 posted 10 May 2024

55

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Organic Chemistry

Working Paper

Data Base similarity (DBsimilarity) of Natural Products to aid compound identification on MS and NMR pipelines, similarity networking and more

Ricardo Moreira Borges, Gabriela de Assis Ferreira, Mariana Martins Campos, Andrew Magno Teixeira, Aline Camargo Jesus de Souza Wuillda, Fernanda das Neves Costa, Fernanda Oliveira Chagas

Version 1 posted 18 May 2023

329

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Biological and Medicinal Chemistry

Working Paper

Consensus Virtual Screening of Dark Chemical Matter and Food Chemicals Uncover Potential Inhibitors of SARS-CoV-2 Main Protease

Marisa G. Santibáñez-Morán, Edgar López-López, Fernando D. Prieto-Martínez, Norberto Sánchez-Cruz, Jose L. Medina-Franco

Version 1 posted 04 June 2020

583

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4

Citations

Theoretical and Computational Chemistry

Working Paper

Towards the development of machine learning models to predict protein-protein interaction modulators

Bárbara I. Díaz-Eufracio, José L. Medina-Franco

Version 2 posted 20 May 2022

374

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Chemical Education

Working Paper

Art Driven by Visual Representations of Chemical Space

Daniela Gaytán-Hernández, Ana L. Chávez-Hernández, Edgar López-López, Jazmín Miranda-Salas, Fernanda I. Saldívar-González, José L. Medina-Franco

Version 1 posted 27 June 2023

389

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1

Citations

Refine Search

41 results in chemoinformatics in Keywords: chemoinformatics

Quantitative Characterization of Molecular-Stream Separation

Reaction impurity prediction using a data mining approach

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

A Spanish Chemoinformatics GitBook for Chemical Data retrieval and Analysis using Python Programming

FragGT: Fragment-based evolutionary molecule generation with gene types

Fragment Library of Colombian Natural Products: Generation and Comparative Chemoinformatic Analysis

Data Base similarity (DBsimilarity) of Natural Products to aid compound identification on MS and NMR pipelines, similarity networking and more

Consensus Virtual Screening of Dark Chemical Matter and Food Chemicals Uncover Potential Inhibitors of SARS-CoV-2 Main Protease

Towards the development of machine learning models to predict protein-protein interaction modulators

Art Driven by Visual Representations of Chemical Space

41 results in Keywords: chemoinformatics