Search

Profiling the natural product-likeness of Latin American compound libraries

Alejandro Gómez-García, Ann-Kathrin Prinz, Daniel A. Acuña Jiménez, William J. Zamora, Haruna L. Barazorda-Ccahuana, Miguel Á. Chávez-Fumagalli, Marilia Valli, Adriano D. Andricopulo, Vanderlan da S. Bolzani, Dionisio A. Olmedo, Pablo N. Solís, Marvin J. Núñez, Johny R. Rodríguez Pérez, Hoover A. Valencia Sánchez, Héctor F. Cortés Hernández, Oscar M. Mosquera Martinez, Oliver Koch, José L. Medina-Franco

Version 1 posted 08 February 2024

275

Downloads

Theoretical and Computational Chemistry

Working Paper

KNIME Workflows for Chemoinformatic Characterization of Chemical Databases

Carlos D. Ramírez-Márquez, José L. Medina-Franco

Version 1 posted 05 November 2024

205

Downloads

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

628

Downloads

4

Citations

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

898

Downloads

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

1,207

Downloads

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

1,597

Downloads

Analytical Chemistry

Working Paper

Quantitative Characterization of Molecular-Stream Separation

Sven Kochmann, Sergey N. Krylov

Version 2 posted 22 July 2019

642

Downloads

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

8,154

Downloads

1

Citations

Analytical Chemistry

Working Paper

SDFEater: A Parser for Chemoinformatics Formats

Łukasz Szeremeta

Version 2 posted 25 September 2018

1,232

Downloads

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

1,256

Downloads

Refine Search

46 results in chemoinformatics in Keywords: chemoinformatics

Profiling the natural product-likeness of Latin American compound libraries

KNIME Workflows for Chemoinformatic Characterization of Chemical Databases

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

Tracing Molecular Properties Throughout Evolution: A Chemoinformatic Approach.

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

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

46 results in Keywords: chemoinformatics