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Materials Science

Working Paper

Modification of kitchen blenders into controllable laboratory mixers for mechanochemical synthesis of atomically thin materials

Diego Perez-Alvarez, Jacob Brown, Jason Stafford

Version 1 posted 06 July 2023

113

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Theoretical and Computational Chemistry

Working Paper

DockM8: An All-in-One Open-Source Platform for Consensus Virtual Screening in Drug Design

Antoine Lacour, Hamza Ibrahim, Andrea Volkamer, Anna K. H. Hirsch

Version 1 posted 23 July 2024

571

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Theoretical and Computational Chemistry

Working Paper

PepFuNN: Novo Nordisk open-source toolkit to enable peptide in silico analysis

Rodrigo Ochoa, Kristine Deibler

Version 1 posted 21 August 2024

438

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Theoretical and Computational Chemistry

Working Paper

Open-ComBind: Harnessing unlabeled data for improved binding pose prediction

Andrew McNutt, David Koes

Version 1 posted 06 September 2023

250

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Analytical Chemistry

Working Paper

Modular Open-access and Open-source julia language Toolbox for Processing of HRMS Data: jHRMSToolBox

Denice van Herwerden, Etienne Kant, Miranda Jackson, Chloe Fender, Manuel Garcia-Jaramillo, Jake O'Brien, Kevin Thomas, Saer Samanipour

Version 2 posted 17 June 2024

396

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Theoretical and Computational Chemistry

Working Paper

An Open-Source Implementation of the Scaffold Identification and Naming System (SCINS) and Example Applications

Kamen Petrov, Andreas Bender

Version 1 posted 08 August 2024

147

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Theoretical and Computational Chemistry

Working Paper

AiZynthTrain: robust, reproducible, and extensible pipelines for training synthesis prediction models

Samuel Genheden, Per-Ola Norrby, Ola Engkvist

Version 1 posted 28 November 2022

1,050

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Theoretical and Computational Chemistry

Working Paper

Solving Response Expressions in the ADC/ISR Framework

Maximilian Scheurer, Antonia Papapostolou, Thomas Fransson, Patrick Norman, Andreas Dreuw, Dirk Rehn

Version 1 posted 23 December 2022

188

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Biological and Medicinal Chemistry

Working Paper

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

David Huang, Sauhaarda (Raunak) Chowdhuri, Andrew Li, Alex Li, Ayush Agrawal, Kameron Gano, Andy Zhu

Version 1 posted 20 October 2022

744

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2

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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

814

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Refine Search

14 results in Open-source in Keywords: Open-source

Modification of kitchen blenders into controllable laboratory mixers for mechanochemical synthesis of atomically thin materials

DockM8: An All-in-One Open-Source Platform for Consensus Virtual Screening in Drug Design

PepFuNN: Novo Nordisk open-source toolkit to enable peptide in silico analysis

Open-ComBind: Harnessing unlabeled data for improved binding pose prediction

Modular Open-access and Open-source julia language Toolbox for Processing of HRMS Data: jHRMSToolBox

An Open-Source Implementation of the Scaffold Identification and Naming System (SCINS) and Example Applications

AiZynthTrain: robust, reproducible, and extensible pipelines for training synthesis prediction models

Solving Response Expressions in the ADC/ISR Framework

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

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

14 results in Keywords: Open-source