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Efficient generation of open multi-stage fragmentation mass spectral libraries

Corinna Brungs, Robin Schmid, Steffen Heuckeroth, Aninda Mazumdar, Matúš Drexler, Pavel Šácha, Pieter C. Dorrestein, Daniel Petras, Louis-Felix Nothias, Václav Veverka, Radim Nencka, Zdeněk Kameník, Tomáš Pluskal

Version 2 posted 10 October 2024

1,222

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Biological and Medicinal Chemistry

Working Paper

Practically significant method comparison protocols for machine learning in small molecule drug discovery.

Jeremy R. Ash, Cas Wognum, Raquel Rodríguez-Pérez, Matteo Aldeghi, Alan C. Cheng, Djork-Arné Clevert, Ola Engkvist, Cheng Fang, Daniel J. Price, Jacqueline M. Hughes-Oliver, W. Patrick Walters

Version 2 posted 07 November 2024

2,157

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Theoretical and Computational Chemistry

Working Paper

Targeting RNA with Small Molecules using State-of-the-Art Methods Provides Highly Predictive Affinities of Riboswitch Inhibitors

Narjes Ansari, Chengwen Liu, Florent Hedin, Jérôme Hénin, Jay W. Ponder, Pengyu Ren, Jean-Philip Piquemal, Louis Lagardère, Krystel El Hage

Version 2 posted 28 October 2024

314

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Organic Chemistry

Working Paper

The CryoEM Method MicroED as a Powerful Tool for Small Molecule Structure Determination

Christopher G. Jones, Michael W. Martynowycz, Johan Hattne, Tyler J. Fulton, Brian M. Stoltz, Jose A. Rodriguez, Hosea Nelson, Tamir Gonen

Version 1 posted 17 October 2018

14,697

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Medicinal Chemistry Database GDBMedChem

Mahendra Awale, Finton Sirockin, Nikolaus Stiefl, Jean-Louis Reymond

Version 1 posted 27 February 2019

881

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Materials Science

Working Paper

Efficient electrospray deposition of surfaces smaller than the spray plume

Sarah Park, Lin Lei, Darrel D'Souza, Alex Liu, Emran Lallow, Robert Zipkin, Emily DiMartini, Jerry Shan, Jeffrey Zahn, David Shreiber, Hao Lin, Joel Maslow, Jonathan Singer

Version 1 posted 22 May 2022

314

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Excited-State Intramolecular Hydrogen Transfer of Compact Molecules Controls Amyloid Aggregation Profiles

Mannkyu Hong, Mingeun Kim, Jiwon Yoon, Seung-Hee Lee, Mu-Hyun Baik, Mi Hee Lim

Version 1 posted 03 September 2021

321

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Biological and Medicinal Chemistry

Working Paper

Quantitative Structure Activity Relationship (QSAR) study predicts small molecule binding to RNA structure

Zhengguo Cai, Martina Zafferani, Olanrewaju Akande, Amanda Hargrove

Version 2 posted 27 December 2021

759

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Materials Science

Working Paper

Optimization of the Bulk Heterojunction of All-smallmolecule Organic Photovoltaics Using Design of Experiment and Machine Learning Approaches

Aaron Kirkey, Erik Luber, Bing Cao, Brian Olsen, Jillian Buriak

Version 1 posted 19 August 2020

691

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Physical Chemistry

Working Paper

Martini 3 Coarse-Grained Force Field: Small Molecules

Riccardo Alessandri, Jonathan Barnoud, Anders S. Gertsen, Ilias Patmanidis, Alex H. de Vries, Paulo C. T. Souza, Siewert J. Marrink

Version 1 posted 19 July 2021

4,907

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21 results in small molecules in Keywords: small molecules

Efficient generation of open multi-stage fragmentation mass spectral libraries

Practically significant method comparison protocols for machine learning in small molecule drug discovery.

Targeting RNA with Small Molecules using State-of-the-Art Methods Provides Highly Predictive Affinities of Riboswitch Inhibitors

The CryoEM Method MicroED as a Powerful Tool for Small Molecule Structure Determination

Medicinal Chemistry Database GDBMedChem

Efficient electrospray deposition of surfaces smaller than the spray plume

Excited-State Intramolecular Hydrogen Transfer of Compact Molecules Controls Amyloid Aggregation Profiles

Quantitative Structure Activity Relationship (QSAR) study predicts small molecule binding to RNA structure

Optimization of the Bulk Heterojunction of All-smallmolecule Organic Photovoltaics Using Design of Experiment and Machine Learning Approaches

Martini 3 Coarse-Grained Force Field: Small Molecules

21 results in Keywords: small molecules