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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

671

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Chemistry

Working Paper

Standardizing chemical compounds with language models

Miruna T. Cretu, Alessandra Toniato, Amol Thakkar, Amin Debabeche, Teodoro Laino, Alain C. Vaucher

Version 2 posted 10 March 2023

840

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Chemistry

Review

Approaches for enhancing the analysis of chemical space for drug discovery

Fernanda I. Saldívar-González, José L. Medina-Franco

Version 1 posted 21 April 2022

780

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Chemistry

Working Paper

Chemoinformatic Analysis of Psychotropic and Antihistaminic Drugs in the Light of Experimental Anti-SARS-CoV-2 Activities

Bruno Villoutreix, Rajagopal Krishnamoorthy, Ryad Tamouza, Marion Leboyer, Philippe Beaune

Version 4 posted 12 February 2021

625

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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

6,506

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1

Citations

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

1,197

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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

70

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Chemistry

Working Paper

Branched-Selective Cross-Electrophile Coupling of 2-Alkyl Aziridines and (Hetero)aryl Iodides Using Ti/Ni Catalysis

Wendy L. Williams, Neyci E. Gutiérrez-Valencia, Abigail Doyle

Version 1 posted 01 August 2023

619

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Chemistry

Working Paper

RedPred, a machine learning model for the prediction of redox reaction energies of the aqueous organic electrolytes

Murat Cihan Sorkun, Elham Nour Ghassemi, Cihan Yatbaz, J. M. Vianney A. Koelman, Süleyman Er

Version 1 posted 22 May 2023

203

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1

Citations

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

584

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33 results in Chemoinformatics in Keywords: Chemoinformatics

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

Standardizing chemical compounds with language models

Approaches for enhancing the analysis of chemical space for drug discovery

Chemoinformatic Analysis of Psychotropic and Antihistaminic Drugs in the Light of Experimental Anti-SARS-CoV-2 Activities

REINVENT 2.0 – an AI Tool for De Novo Drug Design

Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space

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

Branched-Selective Cross-Electrophile Coupling of 2-Alkyl Aziridines and (Hetero)aryl Iodides Using Ti/Ni Catalysis

RedPred, a machine learning model for the prediction of redox reaction energies of the aqueous organic electrolytes

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

33 results in Keywords: Chemoinformatics