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Chemistry

Working Paper

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, Yuedong Yang

Version 1 posted 03 July 2019

745

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Chemistry

Working Paper

Re-Designing Hazardous Chemicals with Target-Specific Toxicities by Learning from Structure-Based Drug Design

Traci Clymer, Vanessa Vargas, Eric Corcoran, Robin Kleinberg, Jakub Kostal

Version 2 posted 24 August 2018

662

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Chemistry

Working Paper

Machine Learning for Acute Oral System Toxicity Regression and Classification

conor parks, Zied Gaieb, Rommie Amaro

Version 1 posted 28 August 2019

862

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1

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Chemistry

Working Paper

Epigenetic Target Prediction with Accurate Machine Learning Models

Norberto Sánchez-Cruz, Jose L. Medina-Franco

Version 1 posted 06 January 2021

441

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Chemistry

Working Paper

Epigenetic Target Profiler: A Web Server to Predict Epigenetic Targets of Small Molecules

Norberto Sánchez-Cruz, Jose L. Medina-Franco

Version 1 posted 07 January 2021

346

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Chemistry

Working Paper

Molecular Interactions Using New Technology: A Virtual Reality Gaming Platform to Visualize and Manipulate Molecules

Wei Zhang, Jonathan A Fine, Christopher Sculley, Jordon McGraw, Gaurav Chopra

Version 1 posted 24 September 2019

756

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Chemistry

Working Paper

Metal Complexes as a Promising Source for New Antibiotics

Angelo Frei, Johannes Zuegg, Alysha Elliott, Murray Baker, Stefan Bräse, Christopher Brown, Feng Chen, Christopher Dowson, Gilles Dujardin, Nicole Jung, A. Paden King, Ahmed Mansour, Massimiliano Massi, John Moat, Heba Mohamed, Anna Renfrew, Peter J. Rutledge, Peter J. Sadler, Matthew Todd, Charlotte E. Willans, Justin J. Wilson, Matthew Cooper, Mark A. T. Blaskovich

Version 2 posted 22 October 2019

973

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Chemistry

Working Paper

An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials

Edwin Tse, Laksh Aithani, Mark Anderson, Jonathan Cardoso-Silva, Giovanni Cincilla, Gareth J. Conduit, Mykola Galushka, Davy Guan, Irene Hallyburton, Benedict W. J. Irwin, Kiaran Kirk, Adele M. Lehane, Julia Lindblom, Raymond Lui, Slade Matthews, James McCulloch, Alice Motion, Ho Leung Ng, Mario Öeren, Murray N. Robertson, Vito Spadavecchio, Vasileios Tatsis, Willem P. van Hoorn, Alexander Wade, Thomas M. Whitehead, Paul Willis, Matthew Todd

Version 1 posted 06 November 2020

887

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Chemistry

Working Paper

A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

Maria Korshunova, Niles Huang, Stephen Capuzzi, Dmytro S. Radchenko, Olena Savych, Yuriy S. Moroz, Carrow Wells, Timothy M. Willson, Alexander Tropsha, Olexandr Isayev

Version 1 posted 24 February 2021

1,132

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4

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Chemistry

Working Paper

Enzymatic Synthesis of a Fluorogenic Reporter Substrate and a High-Throughput Assay for Fucosyltransferase VIII Provide a Toolkit to Probe and Inhibit Core Fucosylation

Maxim Soroko, David Kwan

Version 1 posted 30 December 2019

583

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167 results in Drug discovery in Keywords: Drug discovery

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

Re-Designing Hazardous Chemicals with Target-Specific Toxicities by Learning from Structure-Based Drug Design

Machine Learning for Acute Oral System Toxicity Regression and Classification

Epigenetic Target Prediction with Accurate Machine Learning Models

Epigenetic Target Profiler: A Web Server to Predict Epigenetic Targets of Small Molecules

Molecular Interactions Using New Technology: A Virtual Reality Gaming Platform to Visualize and Manipulate Molecules

Metal Complexes as a Promising Source for New Antibiotics

An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials

A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

Enzymatic Synthesis of a Fluorogenic Reporter Substrate and a High-Throughput Assay for Fucosyltransferase VIII Provide a Toolkit to Probe and Inhibit Core Fucosylation

167 results in Keywords: Drug discovery