TY  - JOUR
AU  - Salaković, Benjamin
AU  - Kovačević, Strahinja
AU  - Karadžić Banjac, Milica
AU  - Jevrić, Lidija
AU  - Podunavac-Kuzmanović, Sanja
AU  - Antonović, Dušan
PY  - 2022
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5870
AB  - In the present paper, the chemometric analysis, ranking and selection of the most suitable in silico lipophilicity parameters of eight alkyl and cycloalkyl s-triazine derivatives were carried out. The lipophilicity parameters were calculated using various computational approaches and computer programs. The conducted analysis is the basis for further studies aimed to define, compare and examine the influence of alkyl and cycloalkyl substituents, introduced in 6-chloro-1,3,5-triazine-2,4-diamine structure, on molecular lipophilicity and bioactivity. The chemometric methods used in the study are pattern recognition methods, such as hierarchical cluster analysis (HCA) and sum of ranking differences (SRD). The obtained ranking results indicate that the following in silico lipophilicity descriptors can be chosen as the most suitable for interpretation of lipophilicity of the studied series of s-triazine derivatives: AlogP, MlogP, WLOGP, logPKLOP and logPPHYS. The lipophilicity descriptor iLOGP was marked as the least suitable lipophilicity descriptor of the studied series of compounds. The ranking results were validated by 7-fold cross-validation approach and by comparison of ranks by random numbers (CRRN).
PB  - University of Novi Sad, Faculty of Technology
T2  - Acta Periodica Technologica
T1  - COMPARATIVE CHEMOMETRIC ANALYSIS, RANKING AND SELECTION OF LIPOPHILICITY PARAMETERS OF 6-CHLORO-1,3,5-TRIAZINE DERIVATIVES WITH ACYCLIC AND CYCLIC SUBSTITUENTS
EP  - 99
SP  - 88
VL  - 53
DO  - 10.2298/APT2253088S
ER  - 

@article{
author = "Salaković, Benjamin and Kovačević, Strahinja and Karadžić Banjac, Milica and Jevrić, Lidija and Podunavac-Kuzmanović, Sanja and Antonović, Dušan",
year = "2022",
abstract = "In the present paper, the chemometric analysis, ranking and selection of the most suitable in silico lipophilicity parameters of eight alkyl and cycloalkyl s-triazine derivatives were carried out. The lipophilicity parameters were calculated using various computational approaches and computer programs. The conducted analysis is the basis for further studies aimed to define, compare and examine the influence of alkyl and cycloalkyl substituents, introduced in 6-chloro-1,3,5-triazine-2,4-diamine structure, on molecular lipophilicity and bioactivity. The chemometric methods used in the study are pattern recognition methods, such as hierarchical cluster analysis (HCA) and sum of ranking differences (SRD). The obtained ranking results indicate that the following in silico lipophilicity descriptors can be chosen as the most suitable for interpretation of lipophilicity of the studied series of s-triazine derivatives: AlogP, MlogP, WLOGP, logPKLOP and logPPHYS. The lipophilicity descriptor iLOGP was marked as the least suitable lipophilicity descriptor of the studied series of compounds. The ranking results were validated by 7-fold cross-validation approach and by comparison of ranks by random numbers (CRRN).",
publisher = "University of Novi Sad, Faculty of Technology",
journal = "Acta Periodica Technologica",
title = "COMPARATIVE CHEMOMETRIC ANALYSIS, RANKING AND SELECTION OF LIPOPHILICITY PARAMETERS OF 6-CHLORO-1,3,5-TRIAZINE DERIVATIVES WITH ACYCLIC AND CYCLIC SUBSTITUENTS",
pages = "99-88",
volume = "53",
doi = "10.2298/APT2253088S"
}

Salaković, B., Kovačević, S., Karadžić Banjac, M., Jevrić, L., Podunavac-Kuzmanović, S.,& Antonović, D.. (2022). COMPARATIVE CHEMOMETRIC ANALYSIS, RANKING AND SELECTION OF LIPOPHILICITY PARAMETERS OF 6-CHLORO-1,3,5-TRIAZINE DERIVATIVES WITH ACYCLIC AND CYCLIC SUBSTITUENTS. in Acta Periodica Technologica
University of Novi Sad, Faculty of Technology., 53, 88-99.
https://doi.org/10.2298/APT2253088S

Salaković B, Kovačević S, Karadžić Banjac M, Jevrić L, Podunavac-Kuzmanović S, Antonović D. COMPARATIVE CHEMOMETRIC ANALYSIS, RANKING AND SELECTION OF LIPOPHILICITY PARAMETERS OF 6-CHLORO-1,3,5-TRIAZINE DERIVATIVES WITH ACYCLIC AND CYCLIC SUBSTITUENTS. in Acta Periodica Technologica. 2022;53:88-99.
doi:10.2298/APT2253088S .

Salaković, Benjamin, Kovačević, Strahinja, Karadžić Banjac, Milica, Jevrić, Lidija, Podunavac-Kuzmanović, Sanja, Antonović, Dušan, "COMPARATIVE CHEMOMETRIC ANALYSIS, RANKING AND SELECTION OF LIPOPHILICITY PARAMETERS OF 6-CHLORO-1,3,5-TRIAZINE DERIVATIVES WITH ACYCLIC AND CYCLIC SUBSTITUENTS" in Acta Periodica Technologica, 53 (2022):88-99,
https://doi.org/10.2298/APT2253088S . .