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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

741

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Theoretical and Computational Chemistry

Working Paper

Kartograf: An Accurate Geometry-Based Atom Mapper for Hybrid Topology Relative Free Energy Calculations

Benjamin Ries, Irfan Alibay, David W H Swenson, Hannah M Baumann, Michael M Henry, James RB Eastwood, Richard J Gowers

Version 1 posted 31 October 2023

214

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Theoretical and Computational Chemistry

Working Paper

CalcUS: An Open-Source Computational Chemistry Web Platform

Raphaël Robidas, Claude Legault

Version 1 posted 14 December 2021

1,065

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Physical Chemistry

Working Paper

Automated Reaction Kinetics and Network Exploration (Arkane): A Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software

Alon Grinberg Dana, Matthew Johnson, Joshua Allen, Sandeep Sharma, Sumathy Raman, Mengjie Liu, Connie Gao, Colin Grambow, Mark Goldman, Duminda Ranasinghe, Ryan Gillis, Allen Mark Payne, Yi-Pei Li, Enoch Dames, Zachary Buras, Nick Vandewiele, Nathan Yee, Shamel Merchant, Beat Buesser, Caleb Class, Franklin Goldsmith, Richard West, William Green

Version 1 posted 22 July 2022

925

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5

Citations

Theoretical and Computational Chemistry

Working Paper

TeachOpenCADD 2021: Open Source and FAIR Python Pipelines to Assist in Structural Bioinformatics and Cheminformatics Research

Dominique Sydow, Jaime Rodríguez-Guerra, Talia B. Kimber, David Schaller, Corey J. Taylor, Yonghui Chen, Mareike Leja, Sakshi Misra, Michele Wichmann, Armin Ariamajd, Andrea Volkamer

Version 1 posted 13 December 2021

708

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Theoretical and Computational Chemistry

Working Paper

KiSSim: Predicting off-targets from structural similarities in the kinome

Dominique Sydow, Eva Aßmann, Albert J. Kooistra, Friedrich Rippmann, Andrea Volkamer

Version 1 posted 16 December 2021

460

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Theoretical and Computational Chemistry

Working Paper

The chemfp Project

Andrew Dalke

Version 2 posted 05 June 2019

1,560

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Analytical Chemistry

Working Paper

Occurrence and Distribution of Pharmaceuticals and their Transformation Products in Luxembourgish Surface Waters

Randolph Singh, Adelene Lai, Jessy Krier, Todor Kondić, Philippe Diderich, Emma Schymanski

Version 1 posted 11 May 2021

248

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Analytical Chemistry

Working Paper

Soft Potato: an open source electrochemical simulator and toolkit

Oliver Rodríguez

Version 1 posted 02 November 2022

341

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Retrieval Augmented Docking using Hierarchical Navigable Small Worlds

Brendan Hall, Michael Keiser

Version 1 posted 24 April 2024

132

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17 results in open source in Keywords: open source

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

Kartograf: An Accurate Geometry-Based Atom Mapper for Hybrid Topology Relative Free Energy Calculations

CalcUS: An Open-Source Computational Chemistry Web Platform

Automated Reaction Kinetics and Network Exploration (Arkane): A Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software

TeachOpenCADD 2021: Open Source and FAIR Python Pipelines to Assist in Structural Bioinformatics and Cheminformatics Research

KiSSim: Predicting off-targets from structural similarities in the kinome

The chemfp Project

Occurrence and Distribution of Pharmaceuticals and their Transformation Products in Luxembourgish Surface Waters

Soft Potato: an open source electrochemical simulator and toolkit

Retrieval Augmented Docking using Hierarchical Navigable Small Worlds

17 results in Keywords: open source