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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

505

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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

2,934

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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

442

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1

Citations

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

153

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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

292

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1

Citations

Theoretical and Computational Chemistry

Review

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

Nihal Dadheech

Version 1 posted 29 September 2023

183

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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

280

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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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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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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

1,009

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Refine Search

11 results in data visualization in Keywords: data visualization

Modeling Variance: A Variance-Motivated Approach to Molecular Prediction

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

Art Driven by Visual Representations of Chemical Space

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

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

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

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

Sampling and Mapping Chemical Space with Extended Similarity Indices

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

Approaches for enhancing the analysis of chemical space for drug discovery

11 results in Keywords: data visualization