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Theoretical and Computational Chemistry

Working Paper

Modeling Variance: A Variance-Motivated Approach to Molecular Prediction

na'il mitchell

Version 3 posted 20 November 2020

520

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Biological and Medicinal Chemistry

Review

Approaches for enhancing the analysis of chemical space for drug discovery

Fernanda I. Saldívar-González, José L. Medina-Franco

Version 1 posted 21 April 2022

1,041

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Theoretical and Computational Chemistry

Review

Predicting SARS-CoV-2 Protein Interactions: Insights from Machine Learning

Nihal Dadheech

Version 1 posted 29 September 2023

203

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Analytical Chemistry

Working Paper

MSIGen: An Open-Source Python Package for Processing and Visualizing Mass Spectrometry Imaging Data

Emerson Hernly, Hang Hu, Julia Laskin

Version 1 posted 06 May 2024

355

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1

Citations

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

318

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Analytical Chemistry

Working Paper

PyC2MC: an open-source software solution for visualization and treatment of high-resolution mass spectrometry data

Maxime Sueur, Julien F. Maillard, Oscar Lacroix-Andrivet, Christopher Paul Rüger, Pierre Giusti, Hélène Lavanant, Carlos Afonso

Version 1 posted 17 November 2022

723

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1

Citations

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

1,584

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Theoretical and Computational Chemistry

Working Paper

Introduction to Machine Learning for Chemists: An Undergraduate Course Using Python Notebooks for Visualization, Data Processing, Data Analysis, and Data Modeling

Deborah Lafuente, Brenda Cohen, Guillermo Fiorini, Agustín García, Mauro Bringas, Ezequiel Morzan, Diego Onna

Version 1 posted 10 February 2021

2,960

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Analytical Chemistry

Working Paper

Combined LC-MS/MS feature grouping, statistical prioritization, and interactive networking in msFeaST

Kevin Mildau, Christoph Büschl, Jürgen Zanghellini, Justin J.J. van der Hooft

Version 1 posted 18 April 2024

291

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Biological and Medicinal Chemistry

Working Paper

MAYA (Multiple ActivitY Analyzer): An Open Access Tool to Explore Structure Multiple Activity Relationships in the Chemical Universe

J. Israel Espinoza-Castañeda, Jose L. Medina-Franco

Version 1 posted 08 October 2024

172

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11 results in Data Visualization in Keywords: Data Visualization

Modeling Variance: A Variance-Motivated Approach to Molecular Prediction

Approaches for enhancing the analysis of chemical space for drug discovery

Predicting SARS-CoV-2 Protein Interactions: Insights from Machine Learning

MSIGen: An Open-Source Python Package for Processing and Visualizing Mass Spectrometry Imaging Data

Sampling and Mapping Chemical Space with Extended Similarity Indices

PyC2MC: an open-source software solution for visualization and treatment of high-resolution mass spectrometry data

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

Introduction to Machine Learning for Chemists: An Undergraduate Course Using Python Notebooks for Visualization, Data Processing, Data Analysis, and Data Modeling

Combined LC-MS/MS feature grouping, statistical prioritization, and interactive networking in msFeaST

MAYA (Multiple ActivitY Analyzer): An Open Access Tool to Explore Structure Multiple Activity Relationships in the Chemical Universe

11 results in Keywords: Data Visualization