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8 results in Keywords: Structure based drug design

Biological and Medicinal Chemistry

Working Paper

3D Convolutional Neural Networks and a CrossDocked Dataset for Structure-Based Drug Design

Paul Francoeur, Tomohide Masuda, David R. Koes

Version 2 posted 04 March 2020

3,426

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Organic Chemistry

Working Paper

Converting SMILES to Stacking Interaction Energies

Andrea N. Bootsma, Steven Wheeler

Version 1 posted 06 May 2019

627

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Biological and Medicinal Chemistry

Working Paper

Improving ΔΔG predictions with a multi-task convolutional Siamese Network

Andrew McNutt, David Koes

Version 1 posted 14 December 2021

677

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Theoretical and Computational Chemistry

Working Paper

A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules

Oscar Méndez-Lucio, Mazen Ahmad, Ehecatl Antonio del Rio-Chanona, Jörg Kurt Wegner

Version 1 posted 20 April 2021

5,509

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Theoretical and Computational Chemistry

Working Paper

Learning RMSD to Improve Protein-Ligand Scoring and Pose Selection

Rishal Aggarwal, David R. Koes

Version 2 posted 03 March 2020

2,674

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Theoretical and Computational Chemistry

Working Paper

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

J. Harry Moore, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter

Version 1 posted 01 February 2022

733

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Theoretical and Computational Chemistry

Working Paper

Actives-Based Receptor Selection Strongly Increases Success Rate in Structure-Based Drug Design and Leads to Identification of 22 Unique Potent Cancer Inhibitors

Eric R. Hantz, Steffen Lindert

Version 1 posted 24 January 2022

245

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Analytical Chemistry

Working Paper

Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins

Stephanie Thibert, Deseree Reid, Jesse Wilson, Rohith Varikoti, Natalia Maltseva, Katherine Schultz, Agustin Kruel, Gyorgy Babnigg, Andrzej Joachimiak, Neeraj Kumar, Mowei Zhou

Version 1 posted 04 September 2023

339

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8 results in Structure based drug design in Keywords: Structure based drug design

3D Convolutional Neural Networks and a CrossDocked Dataset for Structure-Based Drug Design

Converting SMILES to Stacking Interaction Energies

Improving ΔΔG predictions with a multi-task convolutional Siamese Network

A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules

Learning RMSD to Improve Protein-Ligand Scoring and Pose Selection

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

Actives-Based Receptor Selection Strongly Increases Success Rate in Structure-Based Drug Design and Leads to Identification of 22 Unique Potent Cancer Inhibitors

Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins

8 results in Keywords: Structure based drug design