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Materials Chemistry

Working Paper

ML-aided computational screening of 2D materials for photocatalytic water splitting

Yatong Wang, Murat Cihan Sorkun, Geert Brocks, Süleyman Er

Version 1 posted 26 October 2023

443

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1

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Theoretical and Computational Chemistry

Working Paper

Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga4L6–12 Nanocage

Clorice Reinhardt, Melissa Manetsch, Wanlu Li, Teresa Head-Gordon, Heather Kulik

Version 1 posted 22 May 2024

241

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Biological and Medicinal Chemistry

Working Paper

Discovering Cell-targeting Ligands and the Cell Surface Receptors via Selection of DNA-encoded Chemical Libraries (DELs) against Cancer Cells without Predefined Targets

Yuhan Gui, Rui Hou, Yuchen Huang, Yu Zhou, Shihao Liu, Ling Meng, Ying Li, Fong Sang Lam, Clara Shania Wong, Chan Tat Yin, Gang Li, Xiaojie Lu, Xiaoyu Li

Version 1 posted 26 February 2024

928

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Biological and Medicinal Chemistry

Working Paper

Identification of orthosteric inhibitors of MutSbeta ATPase function

Gareth Brace, Karsten Tillack, Peter Johnson, Markus Ritzefeld, Sabine Schaertl, Elizabeth Frush, Becka Warfield, George Ballantyne, Jung-Hoon Lee, Gabriel Thieulin-Pardo, Stefan Steinbacher, Maren Thomsen, David Witte, Michael Finley, Brinda Prasad, Edith Monteagudo, Nikolay Plotnikov, Robert Pacifici, Michel Maillard, Hilary Wilkinson, Ravi Iyer, Celia Dominguez, Thomas Vogt, Dan Felsenfeld, Tasir Haque

Version 1 posted 30 October 2024

398

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Biological and Medicinal Chemistry

Working Paper

Efficient Crystallization of Apo Sirt2 for Small Molecule Soaking and Structural Analysis of Ligand Interactions

Florian Friedrich, Matthias Schiedel, Sören Swyter, Lin Zhang, Wolfgang Sippl, Mike Schutkowski, Oliver Einsle, Manfred Jung

Version 2 posted 26 November 2024

229

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Materials Chemistry

Working Paper

Alarming structural error rates in MOF databases used in data driven workflows identified via a novel metal oxidation state-based method

Andrew White, Marco Gibaldi, Jake Burner, R. Alex Mayo, Tom Woo

Version 1 posted 10 October 2024

488

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Theoretical and Computational Chemistry

Working Paper

Charting the chemical space of modular heterocyclic nucleophiles for CO₂ capture

Avni Singhal, Glen Junor, Rafael Gomez-Bombarelli

Version 1 posted 04 November 2024

320

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Inorganic Chemistry

Working Paper

Tracking Rearrangement of Atomic Configurations During the Conversion from FAU Zeolite to CHA Zeolite

Koki Muraoka, Yuki Sada, Atsushi Shimojima, Watcharop Chaikittisilp, Tatsuya Okubo

Version 1 posted 08 April 2019

632

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Analytical Chemistry

Working Paper

A Novel High-Throughput FLIPR Tetra Based Method for Capturing Highly Confluent Kinetic Data for Structure-Kinetic Relationship Guided Early Drug Discovery

Puneet Khurana, Lisa McWilliams, Jonathan Wingfield, Derek Barratt, Bharath Srinivasan

Version 1 posted 09 December 2020

373

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Catalysis

Working Paper

An Efficient Discovery of Active, Selective and Stable Catalysts for Electrochemical H2O2 Synthesis Through Active Motif Screening

Seoin Back, Jonggeol Na, Zachary Ulissi

Version 1 posted 13 October 2020

1,236

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53 results in high-throughput screening in Keywords: high-throughput screening

ML-aided computational screening of 2D materials for photocatalytic water splitting

Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga4L6–12 Nanocage

Discovering Cell-targeting Ligands and the Cell Surface Receptors via Selection of DNA-encoded Chemical Libraries (DELs) against Cancer Cells without Predefined Targets

Identification of orthosteric inhibitors of MutSbeta ATPase function

Efficient Crystallization of Apo Sirt2 for Small Molecule Soaking and Structural Analysis of Ligand Interactions

Alarming structural error rates in MOF databases used in data driven workflows identified via a novel metal oxidation state-based method

Charting the chemical space of modular heterocyclic nucleophiles for CO₂ capture

Tracking Rearrangement of Atomic Configurations During the Conversion from FAU Zeolite to CHA Zeolite

A Novel High-Throughput FLIPR Tetra Based Method for Capturing Highly Confluent Kinetic Data for Structure-Kinetic Relationship Guided Early Drug Discovery

An Efficient Discovery of Active, Selective and Stable Catalysts for Electrochemical H2O2 Synthesis Through Active Motif Screening

53 results in Keywords: high-throughput screening