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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

325

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Theoretical and Computational Chemistry

Working Paper

LinChemIn: SynGraph. A data model and a toolkit to analyze and compare synthetic routes

Marta Pasquini, Marco Stenta

Version 1 posted 18 November 2022

624

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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

454

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Theoretical and Computational Chemistry

Working Paper

Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space

Robin Winter, Floriane Montanari, Andreas Steffen, Hans Briem, Frank Noé, Djork-Arné Clevert

Version 1 posted 10 April 2019

1,211

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Biological and Medicinal Chemistry

Working Paper

Epigenetic Target Profiler: A Web Server to Predict Epigenetic Targets of Small Molecules

Norberto Sánchez-Cruz, Jose L. Medina-Franco

Version 1 posted 07 January 2021

341

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Theoretical and Computational Chemistry

Working Paper

Tracing Molecular Properties Throughout Evolution: A Chemoinformatic Approach.

Marcelo Otero, Silvina Sarno, Sofía Acebedo, Javier Alberto Ramirez

Version 3 posted 28 January 2021

837

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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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Biological and Medicinal Chemistry

Working Paper

Critical Assessment of pH-Dependent Lipophilic Profiles of Small Molecules for Drug Design: Which One Should We Use and In Which Cases?

Esteban Bertsch Aguilar, Sebastián Suñer Sánchez, Silvana Pinheiro, William J. Zamora Ramírez

Version 3 posted 17 July 2023

421

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Chemical Education

Working Paper

Principal Component Analysis (PCA) and Statistical Tests Using Factoshiny and R Commander.

Endler Marcel Borges, Matheus Fernandes Filgueiras

Version 1 posted 25 October 2021

1,334

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Biological and Medicinal Chemistry

Review

Design and Diversity Analysis of Chemical Libraries in Drug Discovery

Dionisio A. Olmedo, Armando A. Durant-Archibold, José Luis López-Pérez, Jose L. Medina-Franco

Version 1 posted 13 March 2023

791

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Refine Search

39 results in Chemoinformatics in Keywords: Chemoinformatics

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

LinChemIn: SynGraph. A data model and a toolkit to analyze and compare synthetic routes

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

Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space

Epigenetic Target Profiler: A Web Server to Predict Epigenetic Targets of Small Molecules

Tracing Molecular Properties Throughout Evolution: A Chemoinformatic Approach.

Quantitative Characterization of Molecular-Stream Separation

Critical Assessment of pH-Dependent Lipophilic Profiles of Small Molecules for Drug Design: Which One Should We Use and In Which Cases?

Principal Component Analysis (PCA) and Statistical Tests Using Factoshiny and R Commander.

Design and Diversity Analysis of Chemical Libraries in Drug Discovery

39 results in Keywords: Chemoinformatics