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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Main Author: Lorentz JÄNTSCHI
Format: Article
Language:English
Published: Iuliu Hatieganu University of Medicine and Pharmacy, Cluj-Napoca 2011-09-01
Series:Applied Medical Informatics
Subjects:
Online Access:http://ami.info.umfcluj.ro/index.php/AMI/article/view/345/pdf
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spelling 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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