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Theoretical and Computational Chemistry

Working Paper

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability

Oliver Laufkötter, Noé Sturm, Jürgen Bajorath, Ola Engkvist, Hongming Chen

Version 1 posted 15 February 2019

666

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1

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Analytical Chemistry

Working Paper

Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts

Charles D. Griego, Karthikeyan Saravanan, John Keith

Version 1 posted 24 September 2018

890

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Theoretical and Computational Chemistry

Working Paper

High Throughput Virtual Screening of 230 Billion Molecular Solar Heat Battery Candidates

Mads Koerstz, Anders S. Christensen, Kurt V. Mikkelsen, Mogens Brøndsted Nielsen, Jan H. Jensen

Version 3 posted 14 October 2020

1,976

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Materials Science

Working Paper

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

Ryther Anderson, Diego Gómez-Gualdrón

Version 1 posted 21 February 2020

788

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1

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Biological and Medicinal Chemistry

Working Paper

Synthesis and Structure–Activity Relationships of N-(4-Benzamidino)-Oxazolidinones–Potent and Selective Inhibitors of Kallikrein-Related Peptidase 6

Elena De Vita, Niels Smits, Helma van den Hurk, Elizabeth M. Beck, Joanne Hewitt, Gemma Baillie, Emily Russell, Andrew Pannifer, Véronique Hamon, Angus Morrison, Stuart P. McElroy, Philip Jones, Natalia A. Ignatenko, Nikolas Gunkel, Aubry K. Miller

Version 1 posted 16 September 2019

890

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Theoretical and Computational Chemistry

Working Paper

Mining Predicted Crystal Structure Landscapes with High Throughput Crystallization: Old Molecules, New Insights

Peng Cui, David P. McMahon, Peter Spackman, Ben M. Alston, Marc A. Little, Graeme Day, Andrew I. Cooper

Version 1 posted 16 May 2019

885

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Energy

Working Paper

Convolutional Neural Networks for High Throughput Screening of Catalyst Layer Inks for Polymer Electrolyte Fuel Cells

Mohammad Javad Eslamibidgoli, Fabian P. Tipp, Jenia Jistev, Jasna Jankovic, Michael H. Eikerling, Kourosh Malek

Version 1 posted 12 July 2021

288

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Organic Chemistry

Working Paper

A Machine-learning-based Data Analysis Method for Cell-based Selection of DNA-encoded libraries (DELs)

Rui Hou, Chao Xie, Yuhan Gui, Gang Li, Xiaoyu Li

Version 1 posted 30 September 2022

1,020

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2

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Catalysis

Working Paper

The Sensitivity of Cu for Electrochemical Carbon Dioxide Reduction to Hydrocarbons as Revealed by High Throughput Experiments

Yunchieh Lai, Ryan J. R. Jones, Yu Wang, Lan Zhou, Matthias Richter, John Gregoire

Version 1 posted 15 October 2019

558

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Physical Chemistry

Working Paper

Discovering Molecular Coordination Environments for Selective Ion Binding Using Machine Learning

Shuwen Yue, Aditya Nandy, Heather Kulik

Version 1 posted 05 July 2023

378

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Refine Search

25 results in High throughput screening in Keywords: High throughput screening

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability

Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts

High Throughput Virtual Screening of 230 Billion Molecular Solar Heat Battery Candidates

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

Synthesis and Structure–Activity Relationships of N-(4-Benzamidino)-Oxazolidinones–Potent and Selective Inhibitors of Kallikrein-Related Peptidase 6

Mining Predicted Crystal Structure Landscapes with High Throughput Crystallization: Old Molecules, New Insights

Convolutional Neural Networks for High Throughput Screening of Catalyst Layer Inks for Polymer Electrolyte Fuel Cells

A Machine-learning-based Data Analysis Method for Cell-based Selection of DNA-encoded libraries (DELs)

The Sensitivity of Cu for Electrochemical Carbon Dioxide Reduction to Hydrocarbons as Revealed by High Throughput Experiments

Discovering Molecular Coordination Environments for Selective Ion Binding Using Machine Learning

25 results in Keywords: High throughput screening