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Chemistry

Working Paper

B3clf: A Resampling-Integrated Machine Learning Framework to Predict Blood-Brain Barrier Permeability

Fanwang Meng, Jitian Chen, Juan Samuel Collins-Ramirez, Paul W. Ayers

Version 1 posted 20 August 2025

353

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Chemistry

Working Paper

An Open-Source Implementation of the Scaffold Identification and Naming System (SCINS) and Example Applications

Kamen Petrov, Andreas Bender

Version 1 posted 08 August 2024

572

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Chemistry

Working Paper

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

Andrew McNutt, David Koes

Version 1 posted 06 September 2023

505

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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

460

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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

1,235

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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

2,438

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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

1,086

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3

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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

531

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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

1,282

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Chemistry

Working Paper

Modular Open-access and Open-source julia language Toolbox for Processing of HRMS Data: jHRMSToolBox

Denice van Herwerden, Etienne Kant, Miranda Jackson, Chloe Fender, Manuel Garcia-Jaramillo, Jake O'Brien, Kevin Thomas, Saer Samanipour

Version 2 posted 17 June 2024

1,070

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17 results in Open-Source in Keywords: Open-Source

B3clf: A Resampling-Integrated Machine Learning Framework to Predict Blood-Brain Barrier Permeability

An Open-Source Implementation of the Scaffold Identification and Naming System (SCINS) and Example Applications

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

Solving Response Expressions in the ADC/ISR Framework

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

Building Block-Based Binding Predictions for DNA-Encoded Libraries

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

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

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

Modular Open-access and Open-source julia language Toolbox for Processing of HRMS Data: jHRMSToolBox

17 results in Keywords: Open-Source