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Physical Chemistry

Working Paper

LabInform: A Modular Laboratory Information System Built From Open Source Components

Till Biskup

Version 1 posted 03 March 2022

241

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2

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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

718

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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

1,089

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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

467

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Theoretical and Computational Chemistry

Working Paper

The chemfp Project

Andrew Dalke

Version 2 posted 05 June 2019

1,574

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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

384

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1

Citations

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

250

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Biological and Medicinal Chemistry

Working Paper

Fragmenstein: predicting protein-ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology

Matteo P. Ferla, Rubén Sánchez-García, Rachael E. Skyner, Stefan Gahbauer, Jenny C. Taylor, Frank von Delft, Brian D. Marsden, Charlotte M. Deane

Version 1 posted 26 February 2024

805

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Theoretical and Computational Chemistry

Working Paper

Δ-Quantum machine learning for medicinal chemistry

Kenneth Atz, Clemens Isert, Markus N. A. Böcker, José Jiménez-Luna, Gisbert Schneider

Version 2 posted 20 December 2021

2,441

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2

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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

973

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5

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Refine Search

18 results in open source in Keywords: open source

LabInform: A Modular Laboratory Information System Built From Open Source Components

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

CalcUS: An Open-Source Computational Chemistry Web Platform

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

The chemfp Project

Soft Potato: an open source electrochemical simulator and toolkit

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

Fragmenstein: predicting protein-ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology

Δ-Quantum machine learning for medicinal chemistry

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

18 results in Keywords: open source