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6 results in Keywords: cheminformatics tool

Theoretical and Computational Chemistry

Working Paper

SuCOS is Better than RMSD for Evaluating Fragment Elaboration and Docking Poses

Susan Leung, Michael Bodkin, Frank von Delft, Paul Brennan, Garrett Morris

Version 1 posted 10 May 2019

1,722

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Biological and Medicinal Chemistry

Working Paper

Unzipping Natural Products: Improved Natural Product Structure Predictions by Ensemble Modeling and Fingerprint Matching

William A. Shirley, Brian P. Kelley, Yohann Potier, John H. Koschwanez, Robert Bruccoleri, Michael Tarselli

Version 1 posted 26 July 2018

981

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Theoretical and Computational Chemistry

Working Paper

STK: A Python Toolkit for Supramolecular Assembly

Lukas Turcani, Enrico Berardo, Kim Jelfs

Version 1 posted 12 April 2018

1,483

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Citations

Biological and Medicinal Chemistry

Working Paper

The Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning

Mahendra Awale, Jean-Louis Reymond

Version 1 posted 02 August 2018

1,241

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Analytical Chemistry

Working Paper

SDFEater: A Parser for Chemoinformatics Formats

Łukasz Szeremeta

Version 2 posted 25 September 2018

1,209

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Analytical Chemistry

Working Paper

mmpdb: An Open Source Matched Molecular Pair Platform for Large Multi-Property Datasets

Andrew Dalke, Jerome Hert, Christian Kramer

Version 1 posted 19 March 2018

1,304

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6 results in cheminformatics tool in Keywords: cheminformatics tool

SuCOS is Better than RMSD for Evaluating Fragment Elaboration and Docking Poses

Unzipping Natural Products: Improved Natural Product Structure Predictions by Ensemble Modeling and Fingerprint Matching

STK: A Python Toolkit for Supramolecular Assembly

The Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning

SDFEater: A Parser for Chemoinformatics Formats

mmpdb: An Open Source Matched Molecular Pair Platform for Large Multi-Property Datasets

6 results in Keywords: cheminformatics tool