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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

879

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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

610

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4

Citations

Theoretical and Computational Chemistry

Working Paper

Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations

Robin Winter, Floriane Montanari, Frank Noé, Djork-Arné Clevert

Version 1 posted 30 July 2018

1,580

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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

636

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Theoretical and Computational Chemistry

Working Paper

REINVENT 2.0 – an AI Tool for De Novo Drug Design

Thomas Blaschke, Josep Arús-Pous, Hongming Chen, Christian Margreitter, Christian Tyrchan, Ola Engkvist, Kostas Papadopoulos, Atanas Patronov

Version 3 posted 26 August 2020

7,813

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1

Citations

Analytical Chemistry

Working Paper

SDFEater: A Parser for Chemoinformatics Formats

Łukasz Szeremeta

Version 2 posted 25 September 2018

1,201

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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

1,246

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Theoretical and Computational Chemistry

Working Paper

A Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Ligand-Target Predictions

Lewis Mervin, Avid M. Afzal, Ola Engkvist, Andreas Bender

Version 2 posted 07 May 2020

1,185

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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

1,415

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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

410

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Refine Search

43 results in chemoinformatics in Keywords: chemoinformatics

Tracing Molecular Properties Throughout Evolution: A Chemoinformatic Approach.

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

Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations

Quantitative Characterization of Molecular-Stream Separation

REINVENT 2.0 – an AI Tool for De Novo Drug Design

SDFEater: A Parser for Chemoinformatics Formats

Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space

A Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Ligand-Target Predictions

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

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

43 results in Keywords: chemoinformatics