Computer Assisted Geometry Optimization for in silico
This paper aimed to present a methodology for the geometry optimization of molecules in order to analyze structure-activity/property relationships. The main objective was to reduce the probability of carrying out misleading analyses while preparing the molecules for modeling. An algorithm that used...
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Iuliu Hatieganu University of Medicine and Pharmacy, Cluj-Napoca
2011-09-01
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Online Access: | http://ami.info.umfcluj.ro/index.php/AMI/article/view/345/pdf |
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doaj-dde3742d361b420a96e0615e1dafcedb2020-11-25T01:19:53ZengIuliu Hatieganu University of Medicine and Pharmacy, Cluj-NapocaApplied Medical Informatics1224-55932011-09-012931118Computer Assisted Geometry Optimization for in silicoLorentz JÄNTSCHIThis paper aimed to present a methodology for the geometry optimization of molecules in order to analyze structure-activity/property relationships. The main objective was to reduce the probability of carrying out misleading analyses while preparing the molecules for modeling. An algorithm that used HyperChem 8.0 software was developed and implemented in a series of PHP programs. Asample of 319 drug-like compounds was used to test the implemented algorithm. The program executed the geometry optimization protocols efficiently and quickly on both small and large sample sizes. The results obtained in the investigated sample of 319 compounds showed that our programs performed well on the investigated compound collection thus increasing the reliability of compound preparation for quantitative structure-activity relationships analysis.http://ami.info.umfcluj.ro/index.php/AMI/article/view/345/pdfComputer Assisted/Automated SystemGeometry Optimizationin silico Modeling |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Lorentz JÄNTSCHI |
spellingShingle |
Lorentz JÄNTSCHI Computer Assisted Geometry Optimization for in silico Applied Medical Informatics Computer Assisted/Automated System Geometry Optimization in silico Modeling |
author_facet |
Lorentz JÄNTSCHI |
author_sort |
Lorentz JÄNTSCHI |
title |
Computer Assisted Geometry Optimization for in silico |
title_short |
Computer Assisted Geometry Optimization for in silico |
title_full |
Computer Assisted Geometry Optimization for in silico |
title_fullStr |
Computer Assisted Geometry Optimization for in silico |
title_full_unstemmed |
Computer Assisted Geometry Optimization for in silico |
title_sort |
computer assisted geometry optimization for in silico |
publisher |
Iuliu Hatieganu University of Medicine and Pharmacy, Cluj-Napoca |
series |
Applied Medical Informatics |
issn |
1224-5593 |
publishDate |
2011-09-01 |
description |
This paper aimed to present a methodology for the geometry optimization of molecules in order to analyze structure-activity/property relationships. The main objective was to reduce the probability of carrying out misleading analyses while preparing the molecules for modeling. An algorithm that used HyperChem 8.0 software was developed and implemented in a series of PHP programs. Asample of 319 drug-like compounds was used to test the implemented algorithm. The program executed the geometry optimization protocols efficiently and quickly on both small and large sample sizes. The results obtained in the investigated sample of 319 compounds showed that our programs performed well on the investigated compound collection thus increasing the reliability of compound preparation for quantitative structure-activity relationships analysis. |
topic |
Computer Assisted/Automated System Geometry Optimization in silico Modeling |
url |
http://ami.info.umfcluj.ro/index.php/AMI/article/view/345/pdf |
work_keys_str_mv |
AT lorentzjantschi computerassistedgeometryoptimizationforinsilico |
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