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Computer Science

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West Africa conference on digital public goods and cybersecurity

Ananyananda Dasari, Veda Woods, Kamil Zakari, Renee Forney, Assane Gueye, Conrad Tucker

Version 1 posted 30 August 2022

267

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Chemistry

Working Paper

Introducing SpectraFit: An Open-Source Tool for Interactive Spectral Analysis.

Anselm W. Hahn, Joseph Zsombor-Pindera, Pierre Kennepohl, Serena DeBeer

Version 1 posted 12 October 2023

536

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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

1,071

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5

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Chemistry

Working Paper

Konnektor: A framework for using graph theory to plan networks for free energy calculations

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

Version 1 posted 12 September 2024

307

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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

666

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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

1,091

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2

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Chemistry

Working Paper

Proximity Graph Networks: Predicting Ligand Affinity with Message Passing Neural Networks

Zachary J. Gale-Day, Laura Shub, Kangway V. Chuang, Michael J. Keiser

Version 1 posted 23 February 2024

333

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1

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Chemistry

Working Paper

Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results

Laura Shub, Magdalena Korczynska, Duncan F. Muir, Fang-Yu Lin, Alan M. Mathiowetz, Michael J. Keiser

Version 1 posted 10 December 2024

204

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Chemistry

Working Paper

CalcUS: An Open-Source Computational Chemistry Web Platform

Raphaël Robidas, Claude Legault

Version 1 posted 14 December 2021

1,127

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Chemistry

Working Paper

Retrieval Augmented Docking using Hierarchical Navigable Small Worlds

Brendan Hall, Michael Keiser

Version 1 posted 24 April 2024

434

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22 results in Open Source in Keywords: Open Source

West Africa conference on digital public goods and cybersecurity

Introducing SpectraFit: An Open-Source Tool for Interactive Spectral Analysis.

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

Konnektor: A framework for using graph theory to plan networks for free energy calculations

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

Proximity Graph Networks: Predicting Ligand Affinity with Message Passing Neural Networks

Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results

CalcUS: An Open-Source Computational Chemistry Web Platform

Retrieval Augmented Docking using Hierarchical Navigable Small Worlds

22 results in Keywords: Open Source