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Theoretical and Computational Chemistry

Working Paper

Solving Response Expressions in the ADC/ISR Framework

Maximilian Scheurer, Antonia Papapostolou, Thomas Fransson, Patrick Norman, Andreas Dreuw, Dirk Rehn

Version 1 posted 23 December 2022

151

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Theoretical and Computational Chemistry

Working Paper

Open-ComBind: Harnessing unlabeled data for improved binding pose prediction

Andrew McNutt, David Koes

Version 1 posted 06 September 2023

211

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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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Analytical Chemistry

Working Paper

High-throughput deconvolution of native protein mass spectrometry imaging datasets for mass domain analysis.

Oliver Hale, Helen Cooper, Michael Marty

Version 2 posted 21 July 2023

239

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Materials Science

Working Paper

Modification of kitchen blenders into controllable laboratory mixers for mechanochemical synthesis of atomically thin materials

Diego Perez-Alvarez, Jacob Brown, Jason Stafford

Version 1 posted 06 July 2023

83

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Theoretical and Computational Chemistry

Working Paper

Building Block-Based Binding Predictions for DNA-Encoded Libraries

Chris Zhang, Mary Pitman, Anjali Dixit, Sumudu Leelananda, Henri Palacci, Meghan Lawler, Svetlana Belyanskaya, LaShadric Grady, Joe Franklin, Nicolas Tilmans, David Mobley

Version 1 posted 17 April 2023

1,597

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Biological and Medicinal Chemistry

Working Paper

To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough

Mary Pitman, David Hahn, Gary Tresadern, David Mobley

Version 1 posted 02 December 2022

705

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Theoretical and Computational Chemistry

Working Paper

AiZynthTrain: robust, reproducible, and extensible pipelines for training synthesis prediction models

Samuel Genheden, Per-Ola Norrby, Ola Engkvist

Version 1 posted 28 November 2022

912

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Biological and Medicinal Chemistry

Working Paper

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

David Huang, Sauhaarda (Raunak) Chowdhuri, Andrew Li, Alex Li, Ayush Agrawal, Kameron Gano, Andy Zhu

Version 1 posted 20 October 2022

679

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2

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9 results in open-source in Keywords: open-source

Solving Response Expressions in the ADC/ISR Framework

Open-ComBind: Harnessing unlabeled data for improved binding pose prediction

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

High-throughput deconvolution of native protein mass spectrometry imaging datasets for mass domain analysis.

Modification of kitchen blenders into controllable laboratory mixers for mechanochemical synthesis of atomically thin materials

Building Block-Based Binding Predictions for DNA-Encoded Libraries

To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough

AiZynthTrain: robust, reproducible, and extensible pipelines for training synthesis prediction models

A Unified System for Molecular Property Predictions: Oloren ChemEngine and its Applications

9 results in Keywords: open-source