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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

1,111

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Physical 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

258

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Inorganic 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

504

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Biological and Medicinal 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

307

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1

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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

985

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1

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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

263

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2

Citations

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

492

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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

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

313

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Theoretical and Computational Chemistry

Working Paper

Geometry Optimization Speedup Through a Geodesic Approach to Internal Coordinates

Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor

Version 3 posted 06 August 2021

864

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19 results in Open Source in Keywords: Open Source

CalcUS: An Open-Source Computational Chemistry Web Platform

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

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

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

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

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

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

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

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

Geometry Optimization Speedup Through a Geodesic Approach to Internal Coordinates

19 results in Keywords: Open Source