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4 results in Keywords: Hit finding

Biological and Medicinal Chemistry

DNA-Encoded Chemical Library Screening with Target Titration Analysis: DELTA

John C. Faver, Flora Sundersingh, Lauren A. Viarengo-Baker, Ying-Chu Chen, Katelyn Billings, Patrick Riley, Ching-Hsuan Tsai, Christopher S. Kollmann

Version 1 posted 17 April 2025

189

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Biological and Medicinal Chemistry

Machine Learning Guided AQFEP: A Fast & Efficient Absolute Free Energy Perturbation Solution for Virtual Screening

Jordan E. Crivelli-Decker, Zane Beckwith, Gary Tom, Ly Le, Sheenam Khuttan, Romelia Salomon-Ferrer, Jackson Beall, Rafael Gomez-Bombarelli, Andrea Bortolato

Version 1 posted 22 December 2023

1,944

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3

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Biological and Medicinal Chemistry

Enabling Open Machine Learning of DNA Encoded Library Selections to Accelerate the Discovery of Small Molecule Protein Binders

James Wellnitz, Shabbir Ahmad, Nabin Begale, Jermiah Joseph, Hong Zeng, Albina Bolotokova, Aiping Dong, Shaghayegh Reza, Pegah Ghiabi, Gibson Elisa, Xuemin Cheng, Guiping Tu, Xianyang Li, Jian Liu, Dengfeng Dou, Jin Li, Rachel J. Harding, Aled M. Edwards, Benjamin Haibe-Kains, Levon Halabelian, Alexander Tropsha, Rafael Couñago

Version 1 posted 18 October 2024

944

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Theoretical and Computational Chemistry

Pocket Crafter: A 3D Generative Modeling Based Workflow for the Rapid Generation of Hit Molecules in Drug Discovery

Lingling Shen, Jian Fang, Lulu Liu, Fei Yang, Jeremy L. Jenkins, Peter S. Kutchukian, He Wang

Version 1 posted 09 October 2023

988

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