A global resource for computational chemistry.


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Type
Article
Change log
Authors
Murray-Rust, Peter 
Rzepa, Henry S 
Stewart, James JP 
Zhang, Yong 
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.

Description
Keywords
Benzoquinones, Carbon, Computer Simulation, Computers, Methylation, Models, Chemical, Molecular Structure
Journal Title
J Mol Model
Conference Name
Journal ISSN
1610-2940
0948-5023
Volume Title
Publisher
Springer Science and Business Media LLC
Sponsorship
DTI/eScience program