| Title: | A global resource for computational chemistry |
| Authors: | Murray-Rust, Peter Rzepa, Henry S Stewart, James J P Zhang, Yong |
| Keywords: | Computational Chemistry MOPAC Semi-empirical MO NCI dataset |
| Issue Date: | 30-Sep-2004 |
| Abstract: | A modular distributable system has been built for high-throughput computation of molecular structures and properties. It has been used to process 250K 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 re-used and promote the value of computed data as a primary chemical resource. |
| Description: | Describes the creation and curation of the ca 200,000 molecules and calculations deposited in this collection (WWMM) This article has been submitted to the Journal Of Molecular Modeling (Springer) which allows self-archiving of preprints (but not postprints) - ROMEO-yellow |
| URI: | http://www.dspace.cam.ac.uk/handle/1810/740 |
| Appears in Collections: | Scholarly Works - Unilever Centre for Molecular Informatics |
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