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Computer Science

Working Paper

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

326

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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

811

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1

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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

865

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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

2,846

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2

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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

547

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Economics

Policy brief

Climate Change and Sustainability

Data-to-Deal (D2D): Open Data and Modelling of Long Term Strategies to Financial Resource Mobilization - the case of Costa Rica

Marcella Jaramillo, Jairo Quirs-Torts, Adrien Vogt-Schilb, Alex Money, Mark Howells

Version 5 posted 19 March 2023

1,835

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4

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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

523

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1

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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

619

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1

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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

1,476

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4

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Chemistry

Working Paper

lwreg: A Lightweight System for Chemical Registration and Data Storage

Gregory A. Landrum, Jessica Braun, Paul Katzberger, Marc T. Lehner, Sereina Riniker

Version 1 posted 03 July 2024

923

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23 results in open source in Keywords: open source

West Africa conference on digital public goods and cybersecurity

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

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

Δ-Quantum machine learning for medicinal chemistry

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

Data-to-Deal (D2D): Open Data and Modelling of Long Term Strategies to Financial Resource Mobilization - the case of Costa Rica

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

Retrieval Augmented Docking using Hierarchical Navigable Small Worlds

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

lwreg: A Lightweight System for Chemical Registration and Data Storage

23 results in Keywords: open source