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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

7,922

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1

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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

1,192

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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

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

1,584

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Analytical Chemistry

Working Paper

SDFEater: A Parser for Chemoinformatics Formats

Łukasz Szeremeta

Version 2 posted 25 September 2018

1,209

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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

417

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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

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Biological and Medicinal Chemistry

Working Paper

Finding for New Drugs in Nature for Neglected Tropical Diseases: In Silico Study of Homolycorine Alkaloids against Chagas Disease

Daniel Mora, Frederick Schosinsky, Josue Castellón, Kevin González, Jaume Bastida, Silvana Pinheiro, William J. Zamora Ramírez

Version 1 posted 31 October 2023

154

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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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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

274

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44 results in chemoinformatics in Keywords: chemoinformatics

REINVENT 2.0 – an AI Tool for De Novo Drug Design

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

Quantitative Characterization of Molecular-Stream Separation

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

SDFEater: A Parser for Chemoinformatics Formats

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

Art Driven by Visual Representations of Chemical Space

Finding for New Drugs in Nature for Neglected Tropical Diseases: In Silico Study of Homolycorine Alkaloids against Chagas Disease

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

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

44 results in Keywords: chemoinformatics