Search

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

455

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

1,130

Downloads

Organic Chemistry

Working Paper

Matcher: An Open-Source Application for Translating Large Structure/Property Datasets into Insights for Drug Design

Andrew Hoover, Martin Spale, Brian Lahue, Danny Bitton

Version 1 posted 27 October 2022

741

Downloads

Organic Chemistry

Working Paper

Completing and balancing database excerpted chemical reactions with a hybrid mechanistic - machine learning approach

Chonghuan Zhang, Adarsh Arun, Alexei Lapkin

Version 1 posted 20 July 2023

240

Downloads

Biological and Medicinal Chemistry

Working Paper

Navigating the Chemical Space and Chemical Multiverse of a Unified Latin American Natural Product Database: LANaPDB

Alejandro Gómez-García, 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, José L. Medina-Franco

Version 1 posted 24 August 2023

205

Downloads

Biological and Medicinal Chemistry

Working Paper

In silico screening based on chemoinformatics and molecular docking of trypanothione reductase inhibitors from Trypanosoma cruzi

Brenda Aylin Hernández Alba, Erick Galicia Galicia, Raquel Retana Ugalde, Jessica Elena Mendieta Wejebe, Juan Andres Alvarado Salazar

Version 1 posted 27 July 2023

112

Downloads

Organic Chemistry

Working Paper

A Neural Network Model Informs Total Synthesis of Clovane Sesquiterpenoids

Timothy Newhouse, Pengpeng Zhang, Jungmin Eun, Masha Elkin, Yizhou Zhao, Rachel Cantrell

Version 1 posted 29 September 2021

2,699

Downloads

3

Citations

Theoretical and Computational Chemistry

Working Paper

Reaction SPL - extension of a public document markup standard to chemical reactions

Gunther Schadow, Yulia Borodina, Victorien Delannée, Wolf-Dietrich Ihlenfeldt, Alexander Godfrey, Marc Nicklaus

Version 2 posted 19 April 2022

426

Downloads

Biological and Medicinal Chemistry

Working Paper

Towards uncoding hepatotoxicity of approved drugs through navigation of multiverse and consensus chemical spaces

Edgar López-López, José L. Medina-Franco

Version 1 posted 18 October 2022

127

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

1,545

Downloads

1

Citations

Refine Search

39 results in ChemoInformatics in Keywords: ChemoInformatics

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

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

Matcher: An Open-Source Application for Translating Large Structure/Property Datasets into Insights for Drug Design

Completing and balancing database excerpted chemical reactions with a hybrid mechanistic - machine learning approach

Navigating the Chemical Space and Chemical Multiverse of a Unified Latin American Natural Product Database: LANaPDB

In silico screening based on chemoinformatics and molecular docking of trypanothione reductase inhibitors from Trypanosoma cruzi

A Neural Network Model Informs Total Synthesis of Clovane Sesquiterpenoids

Reaction SPL - extension of a public document markup standard to chemical reactions

Towards uncoding hepatotoxicity of approved drugs through navigation of multiverse and consensus chemical spaces

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

39 results in Keywords: ChemoInformatics