Literature DB >> 16711731

2D structure depiction.

Alex M Clark1, Paul Labute, Martin Santavy.   

Abstract

A comprehensive algorithm for the depiction of 2D coordinates of chemical structures is described. The methods used represent a significant improvement to the state of the art with regard to molecular connection graphs which pose particular difficulty to most layout efforts. Resulting coordinates are consistently of publication quality for a large subset of chemistry. The algorithm is discussed in detail, and measurements of its overall success are presented.

Year:  2006        PMID： 16711731     DOI： 10.1021/ci050550m

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN： 1549-9596            Impact factor:   4.956


  8 in total

1.  Structural characterization of the hemagglutinin receptor specificity from the 2009 H1N1 influenza pandemic.

Authors:  Rui Xu; Ryan McBride; Corwin M Nycholat; James C Paulson; Ian A Wilson
Journal:  J Virol       Date:  2011-11-09       Impact factor: 5.103

2.  Basic primitives for molecular diagram sketching.

Authors:  Alex M Clark
Journal:  J Cheminform       Date:  2010-10-05       Impact factor: 5.514

3.  Handling ligands with Coot.

Authors:  Judit É Debreczeni; Paul Emsley
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2012-03-16

4.  Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data.

Authors:  Alex M Clark; Antony J Williams; Sean Ekins
Journal:  J Cheminform       Date:  2015-03-22       Impact factor: 5.514

5.  Vasodilation Elicited by Isoxsuprine, Identified by High-Throughput Virtual Screening of Compound Libraries, Involves Activation of the NO/cGMP and H₂S/KATP Pathways and Blockade of α₁-Adrenoceptors and Calcium Channels.

Authors:  Daniella Medina-Ruiz; Berenice Erreguin-Luna; Francisco J Luna-Vázquez; Antonio Romo-Mancillas; Alejandra Rojas-Molina; César Ibarra-Alvarado
Journal:  Molecules       Date:  2019-03-11       Impact factor: 4.411

Review 6.  Molecular representations in AI-driven drug discovery: a review and practical guide.

Authors:  Laurianne David; Amol Thakkar; Rocío Mercado; Ola Engkvist
Journal:  J Cheminform       Date:  2020-09-17       Impact factor: 5.514

7.  Novel Design of Neuropeptide-Based Drugs with β-Sheet Breaking Potential in Amyloid-Beta Cascade: Molecular and Structural Deciphers.

Authors:  Cosmin Stefan Mocanu; Marius Niculaua; Gheorghita Zbancioc; Violeta Mangalagiu; Gabi Drochioiu
Journal:  Int J Mol Sci       Date:  2022-03-05       Impact factor: 5.923

8.  2D depiction of fragment hierarchies.

Authors:  Alex M Clark
Journal:  J Chem Inf Model       Date:  2010-01       Impact factor: 4.956
  8 in total

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