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In silico methodology in toxicology – software for toxicity predictions

In silico metodologija u toksikologiji: softveri za predviđanje toksičnosti

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2019
In_silico_metodologija_pub_2019.pdf (533.2Kb)
Authors
Javorac, Dragana
Baralić, Katarina
Bulat, Zorica
Đukić-Ćosić, Danijela
Antonijević, Biljana
Article (Published version)
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Abstract
For over a century, one of the main toxicologists’ goals was finding the relationship between the chemical structure and toxicity. The development of computer technologies has lead to the production of software models that could be applied for this purpose. However, use of in silico methodology in toxicology is very complex. Having in mind that toxic effect occurs through multiple mechanisms on different tissues and organs, creating software that can make reliable toxicity predictions is very complicated. In silico methods found the application in toxicity assessment of substances for which data obtained from traditional toxicity tests is lacking (metabolites, drug impurities, etc.). Also, in silico methods can be used in the process of chemical synthesis, with the aim of designing safer chemicals. Currently, in silico methods for toxicity predictions are most commonly used along with standard toxicological tests, with a tendency to replace in vitro and in vivo toxicity tests in the fu...ture. This paper will present the strengths and limitations of commonly used software in in silico toxicology (OECD QSAR Toolbox, Derek Nexus, ToxTree i MultiCASE).

Već više od sto godina jedan od glavnih ciljeva toksikologa je povezivanje hemijske strukture supstanci sa njihovom toksičnošću. Progres u razvoju kompjuterskih tehnologija omogućio je kreiranje softverskih modela za ovu namenu. Međutim, primena in silicometodologije u toksikologiji je veoma složena. Kako se toksični efekat može ostvariti preko više mehanizama na različitim tkivima i organima, veoma je kompleksno kreirati softvere kojima se može dovoljno pouzdano predvideti toksičnost ispitivane supstance. Upotreba in silico metoda našla je primenu u proceni toksičnosti onih supstanci za koje ne postoji dovoljno podataka dobijenih tradicionalnim testovima toksičnosti (metaboliti, nečistoće u lekovima, itd.). Takođe, in silico metode se mogu koristiti u procesu sinteze hemikalija, sa ciljem dobijanja bezbednijih hemikalija, dajući uvid u strukturne karakteristike odgovorne za toksičnost. In silicometode za predviđanje toksičnosti ...trenutno se najčešće koriste uz standardna toksikološka ispitivanja, dok je tendencija da u budućnosti zamene deo in vitro i in vivo testova toksičnosti. U ovom radu biće prikazane mogućnosti i ograničenja najčešće korišćenih softvera u in silico toksikologiji (OECD QSAR Toolbox, Derek Nexus, ToxTree i MultiCASE).

Keywords:
In silico methods / software / toxicity / in silico metode / softveri / toksičnost
Source:
Arhiv za farmaciju, 2019, 69, 1, 28-38
Publisher:
  • Beograd : Savez farmaceutskih udruženja Srbije

DOI: 10.5937/arhfarm1901028J

ISSN: 0004-1963

Scopus: 2-s2.0-85089922189
[ Google Scholar ]
URI
https://farfar.pharmacy.bg.ac.rs/handle/123456789/3656
Collections
  • Radovi istraživača / Researchers’ publications
Institution/Community
Pharmacy
TY  - JOUR
AU  - Javorac, Dragana
AU  - Baralić, Katarina
AU  - Bulat, Zorica
AU  - Đukić-Ćosić, Danijela
AU  - Antonijević, Biljana
PY  - 2019
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/3656
AB  - For over a century, one of the main toxicologists’ goals was finding the relationship between the chemical structure and toxicity. The development of computer technologies has lead to the production of software models that could be applied for this purpose. However, use of in silico methodology in toxicology is very complex. Having in mind that toxic effect occurs through multiple mechanisms on different tissues and organs, creating software that can make reliable toxicity predictions is very complicated. In silico methods found the application in toxicity assessment of substances for which data obtained from traditional toxicity tests is lacking (metabolites, drug impurities, etc.). Also, in silico methods can be used in the process of chemical synthesis, with the aim of designing safer chemicals. Currently, in silico methods for toxicity predictions are most commonly used along with standard toxicological tests, with a tendency to replace in vitro and in vivo toxicity tests in the future. This paper will present the strengths and limitations of commonly used software in in silico toxicology (OECD QSAR Toolbox, Derek Nexus, ToxTree i MultiCASE).
AB  - Već  više  od  sto  godina  jedan  od  glavnih  ciljeva  toksikologa  je povezivanje  hemijske strukture  supstanci  sa  njihovom  toksičnošću.  Progres  u  razvoju kompjuterskih  tehnologija omogućio  je  kreiranje  softverskih  modela  za  ovu  namenu.  Međutim,  primena in   silicometodologije u toksikologiji je veoma složena. Kako se toksični efekat može ostvariti preko više  mehanizama  na  različitim  tkivima  i  organima,  veoma  je  kompleksno  kreirati  softvere kojima  se  može  dovoljno  pouzdano  predvideti  toksičnost  ispitivane  supstance.  Upotreba in silico metoda našla je primenu u proceni toksičnosti onih supstanci za koje ne postoji dovoljno podataka dobijenih tradicionalnim testovima toksičnosti (metaboliti, nečistoće u lekovima, itd.). Takođe, in  silico metode se  mogu koristiti u procesu sinteze hemikalija, sa  ciljem dobijanja bezbednijih hemikalija, dajući uvid u strukturne karakteristike odgovorne za toksičnost. In silicometode  za  predviđanje  toksičnosti  trenutno  se  najčešće  koriste uz  standardna  toksikološka ispitivanja, dok je tendencija da u budućnosti zamene deo in vitro i in vivo testova toksičnosti. U ovom  radu  biće  prikazane  mogućnosti  i  ograničenja  najčešće  korišćenih  softvera  u in  silico  toksikologiji (OECD QSAR Toolbox, Derek Nexus, ToxTree i MultiCASE).
PB  - Beograd : Savez farmaceutskih udruženja Srbije
T2  - Arhiv za farmaciju
T1  - In silico methodology in toxicology – software for toxicity predictions
T1  - In silico metodologija u toksikologiji:   softveri za predviđanje toksičnosti
VL  - 69
IS  - 1
SP  - 28
EP  - 38
DO  - 10.5937/arhfarm1901028J
ER  - 
@article{
author = "Javorac, Dragana and Baralić, Katarina and Bulat, Zorica and Đukić-Ćosić, Danijela and Antonijević, Biljana",
year = "2019",
abstract = "For over a century, one of the main toxicologists’ goals was finding the relationship between the chemical structure and toxicity. The development of computer technologies has lead to the production of software models that could be applied for this purpose. However, use of in silico methodology in toxicology is very complex. Having in mind that toxic effect occurs through multiple mechanisms on different tissues and organs, creating software that can make reliable toxicity predictions is very complicated. In silico methods found the application in toxicity assessment of substances for which data obtained from traditional toxicity tests is lacking (metabolites, drug impurities, etc.). Also, in silico methods can be used in the process of chemical synthesis, with the aim of designing safer chemicals. Currently, in silico methods for toxicity predictions are most commonly used along with standard toxicological tests, with a tendency to replace in vitro and in vivo toxicity tests in the future. This paper will present the strengths and limitations of commonly used software in in silico toxicology (OECD QSAR Toolbox, Derek Nexus, ToxTree i MultiCASE)., Već  više  od  sto  godina  jedan  od  glavnih  ciljeva  toksikologa  je povezivanje  hemijske strukture  supstanci  sa  njihovom  toksičnošću.  Progres  u  razvoju kompjuterskih  tehnologija omogućio  je  kreiranje  softverskih  modela  za  ovu  namenu.  Međutim,  primena in   silicometodologije u toksikologiji je veoma složena. Kako se toksični efekat može ostvariti preko više  mehanizama  na  različitim  tkivima  i  organima,  veoma  je  kompleksno  kreirati  softvere kojima  se  može  dovoljno  pouzdano  predvideti  toksičnost  ispitivane  supstance.  Upotreba in silico metoda našla je primenu u proceni toksičnosti onih supstanci za koje ne postoji dovoljno podataka dobijenih tradicionalnim testovima toksičnosti (metaboliti, nečistoće u lekovima, itd.). Takođe, in  silico metode se  mogu koristiti u procesu sinteze hemikalija, sa  ciljem dobijanja bezbednijih hemikalija, dajući uvid u strukturne karakteristike odgovorne za toksičnost. In silicometode  za  predviđanje  toksičnosti  trenutno  se  najčešće  koriste uz  standardna  toksikološka ispitivanja, dok je tendencija da u budućnosti zamene deo in vitro i in vivo testova toksičnosti. U ovom  radu  biće  prikazane  mogućnosti  i  ograničenja  najčešće  korišćenih  softvera  u in  silico  toksikologiji (OECD QSAR Toolbox, Derek Nexus, ToxTree i MultiCASE).",
publisher = "Beograd : Savez farmaceutskih udruženja Srbije",
journal = "Arhiv za farmaciju",
title = "In silico methodology in toxicology – software for toxicity predictions, In silico metodologija u toksikologiji:   softveri za predviđanje toksičnosti",
volume = "69",
number = "1",
pages = "28-38",
doi = "10.5937/arhfarm1901028J"
}
Javorac, D., Baralić, K., Bulat, Z., Đukić-Ćosić, D.,& Antonijević, B.. (2019). In silico methodology in toxicology – software for toxicity predictions. in Arhiv za farmaciju
Beograd : Savez farmaceutskih udruženja Srbije., 69(1), 28-38.
https://doi.org/10.5937/arhfarm1901028J
Javorac D, Baralić K, Bulat Z, Đukić-Ćosić D, Antonijević B. In silico methodology in toxicology – software for toxicity predictions. in Arhiv za farmaciju. 2019;69(1):28-38.
doi:10.5937/arhfarm1901028J .
Javorac, Dragana, Baralić, Katarina, Bulat, Zorica, Đukić-Ćosić, Danijela, Antonijević, Biljana, "In silico methodology in toxicology – software for toxicity predictions" in Arhiv za farmaciju, 69, no. 1 (2019):28-38,
https://doi.org/10.5937/arhfarm1901028J . .

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