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7 results in Keywords: Ligand Discovery

Biological and Medicinal Chemistry

Working Paper

DockOpt: A Tool for Automatic Optimization of Docking Models

Ian Knight, Khanh Tang, Olivier Mailhot, John Irwin

Version 3 posted 12 September 2023

1,167

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Analytical Chemistry

Working Paper

pyBinder: Label-free Quantitation to Advance Affinity Selection-Mass Spectrometry

Joseph S. Brown, Michael A. Lee, Wayne Vuong, Andrei Loas, Bradley L. Pentelute

Version 1 posted 20 August 2024

260

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Biological and Medicinal Chemistry

Working Paper

Regularized indirect learning improves phage display ligand discovery

Joseph S. Brown, Yitong Tseo, Michael A. Lee, Jeffrey Y.-K. Wong, Soojung Yang, Yehlin Cho, Chae Rin Kim, Andrei Loas, Ratmir Derda, Rafael Gomez-Bombarelli, Bradley L. Pentelute

Version 1 posted 28 July 2023

728

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Biological and Medicinal Chemistry

Working Paper

Towards Identification of Protein-Protein Interaction Stabilizers via Inhibitory Peptide-Fragment Hybrids Using Templated Fragment Ligation

Sonja Srdanovic, Zsofia Hegedus, Stuart Warriner, Wilson Andrew

Version 1 posted 17 January 2022

315

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Biological and Medicinal Chemistry

Working Paper

Efficient Ligand Discovery Using Sulfur(VI) Fluoride Reactive Fragments

Arron Aatkar, Aini Vuorinen, Oliver Longfield, Katharine Gilbert, Rachel Peltier-Heap, Craig Wagner, Francesca Zappacosta, Katrin Rittinger, Chun-wa Chung, David House, Nicholas Tomkinson, Jacob Bush

Version 2 posted 15 December 2022

1,170

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Biological and Medicinal Chemistry

Working Paper

ZINC-22 - A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery

Benjamin Tingle, Khanh Tang, Jose Castanon, John Gutierrez, Munkhzul Khurelbaatar, Chinzorig Dandarchuluun, Yurii Moroz, John Irwin

Version 1 posted 20 October 2022

2,516

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Citations

Theoretical and Computational Chemistry

Working Paper

A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening

Corentin Bedart, Grace Shimokura, Frederick G West, Tabitha E Wood, Robert A Batey, John J Irwin, Matthieu Schapira

Version 1 posted 08 December 2023

395

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7 results in Ligand Discovery in Keywords: Ligand Discovery

DockOpt: A Tool for Automatic Optimization of Docking Models

pyBinder: Label-free Quantitation to Advance Affinity Selection-Mass Spectrometry

Regularized indirect learning improves phage display ligand discovery

Towards Identification of Protein-Protein Interaction Stabilizers via Inhibitory Peptide-Fragment Hybrids Using Templated Fragment Ligation

Efficient Ligand Discovery Using Sulfur(VI) Fluoride Reactive Fragments

ZINC-22 - A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery

A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening

7 results in Keywords: Ligand Discovery