Literature DB >> 16086187

A global resource for computational chemistry.

Peter Murray-Rust1, Henry S Rzepa, James J P Stewart, Yong Zhang.   

Abstract

A modular distributable system has been built for high-throughput computation of molecular structures and properties. It has been used to process 250,000 compounds from the NCI database and to make the results searchable by structures and properties. The IUPAC/NIST InChI specification and algorithm has been used to index the structures and enforce integrity during computation. A number of novel features of the PM5 Hamiltonian were identified as a result of the high-throughput approach. The system and the data can be redistributed and reused and promote the value of computed data as a primary chemical resource.

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Year:  2005        PMID： 16086187     DOI： 10.1007/s00894-005-0278-1

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  9 in total

1.  Publishing on the semantic web.

Authors:  T Berners-Lee; J Hendler
Journal:  Nature       Date:  2001-04-26       Impact factor: 49.962

2.  Variability of molecular descriptors in compound databases revealed by Shannon entropy calculations

Authors: 
Journal:  J Chem Inf Comput Sci       Date:  2000-05

Review 3.  Virtual screening using grid computing: the screensaver project.

Authors:  W Graham Richards
Journal:  Nat Rev Drug Discov       Date:  2002-07       Impact factor: 84.694

4.  Globally distributed object identification for biological knowledgebases.

Authors:  Tim Clark; Sean Martin; Ted Liefeld
Journal:  Brief Bioinform       Date:  2004-03       Impact factor: 11.622

5.  Chemical markup, XML, and the World Wide Web. 5. Applications of chemical metadata in RSS aggregators.

Authors:  Peter Murray-Rust; Henry S Rzepa; Mark J Williamson; Egon L Willighagen
Journal:  J Chem Inf Comput Sci       Date:  2004 Mar-Apr

6.  Representation and use of chemistry in the global electronic age.

Authors:  Peter Murray-Rust; Henry S Rzepa; Simon M Tyrrell; Yong Zhang
Journal:  Org Biomol Chem       Date:  2004-10-22       Impact factor: 3.876

7.  The semantic smart laboratory: a system for supporting the chemical eScientist.

Authors:  Gareth Hughes; Hugo Mills; David De Roure; Jeremy G Frey; Luc Moreau; M C Schraefel; Graham Smith; Ed Zaluska
Journal:  Org Biomol Chem       Date:  2004-10-18       Impact factor: 3.876

8.  Chemical markup, XML, and the World Wide Web. 4. CML schema.

Authors:  Peter Murray-Rust; Henry S Rzepa
Journal:  J Chem Inf Comput Sci       Date:  2003 May-Jun

9.  Ab Initio calculations of the stabilization energies of the conformational and the structural isomers of C(3)H(7)X where X = F, Cl, and Br.

Authors:  Mustafa R Helal; Yaser A Yousef; Akef T Afaneh
Journal:  J Comput Chem       Date:  2002-07-30       Impact factor: 3.376
  9 in total
  4 in total

1.  Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers.

Authors:  Aurélien Monge; Alban Arrault; Christophe Marot; Luc Morin-Allory
Journal:  Mol Divers       Date:  2006-09-21       Impact factor: 2.943

2.  Many InChIs and quite some feat.

Authors:  Wendy A Warr
Journal:  J Comput Aided Mol Des       Date:  2015-06-17       Impact factor: 3.686

3.  Standards-based curation of a decade-old digital repository dataset of molecular information.

Authors:  Matthew J Harvey; Nicholas J Mason; Andrew McLean; Peter Murray-Rust; Henry S Rzepa; James J P Stewart
Journal:  J Cheminform       Date:  2015-08-27       Impact factor: 5.514

4.  Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge.

Authors:  Julian E Fuchs; Andreas Bender; Robert C Glen
Journal:  Mol Inform       Date:  2015-03-10       Impact factor: 3.353
  4 in total

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