ChemInform Abstract: Robustness of Biological Activity Spectra Predicting by Computer Program PASS for Noncongeneric Sets of Chemical Compounds.

ChemInform ◽  
2001 ◽  
Vol 32 (5) ◽  
pp. no-no
Author(s):  
V. V. Poroikov ◽  
D. A. Filimonov ◽  
Yu. V. Borodina ◽  
A. A. Lagunin ◽  
A. Kos
Keyword(s):  
Biological Activity ◽  
Computer Program ◽  
Chemical Compounds

Robustness of Biological Activity Spectra Predicting by Computer Program PASS for Noncongeneric Sets of Chemical Compounds

2000 ◽  
Vol 40 (6) ◽  
pp. 1349-1355 ◽  
Author(s):  
V. V. Poroikov ◽  
D. A. Filimonov ◽  
Yu. V. Borodina ◽  
A. A. Lagunin ◽  
A. Kos
Keyword(s):  
Biological Activity ◽  
Computer Program ◽  
Chemical Compounds

scholarly journals Increase of efficiency of QSAR — the analysis of carcinogenic activity of halogeneted hydrocarbons

2005 ◽  
Vol 3 (2) ◽  
pp. 5-14
Author(s):  
Aleksey V Tarasov ◽  
Serikbay K Abilev ◽  
Ramis M Velibekov ◽  
Valentin A Tarasov
Keyword(s):  
Biological Activity ◽  
Computer Program ◽  
Chemical Compounds ◽  
Carcinogenic Activity ◽  
Structural Descriptors ◽  
Selection Of

The new principle of analysis of structureactivity of carcinogenic compounds is offered. It is basis on use a compound structural descriptors representing a combination untied among themselves of structural fragments of a molecule. The computer program is developed, allowing to generate every possible structural fragments of molecules of chemical compounds and their  combinations and to carry out selection of the compound descriptors statistically significantly influencing their biological activity. In work it is used the samples consisting of 89 halogeneted hydrocarbons for which their carcinogenic activity on rodents is investigated.

scholarly journals Computer programs for calculating pKa: A comparative study for 3-[3-(2-nitrophenyl)prop-2-enoyl]-2h-1-benzopyran-2-one

2010 ◽  
Vol 75 (2) ◽  
pp. 243-248 ◽  
Author(s):  
Selma Spirtovic-Halilovic ◽  
Davorka Zavrsnik
Keyword(s):  
Antimicrobial Activity ◽  
Computer Program ◽  
Dissociation Constant ◽  
Chemical Compounds ◽  
Computer Programs ◽  
Good Activity ◽  
Target Compound ◽  
Theoretical Approaches ◽  
Pka Value ◽  
Good Agreement

Coumarin-based compounds containing a chalcone moiety exhibit antimicrobial activity. These substances are potential drugs and it is important to determine their pKa values. However, they are almost insoluble in water. The dissociation constant was experimentally determined by potentiometric titration for 3-[3-(2-nitrophenyl)prop-2-enoyl]-2H-1-benzopyran-2-one because this compound shows good activity and solubility. A number of different computer programs for the calculation of the dissociation constant of chemical compounds have been developed. The pKa value of the target compound was calculated using three different computer programs, i.e., the ACD/pKa, CSpKaPredictor and ADME/ToxWEB programs, which are based on different theoretical approaches. The analysis demonstrated good agreement between the experimentally observed pKa value of 3-[3-(2-nitrophenyl)prop-2-enoyl]-2H-1-benzopyran- 2-one and the value calculated using the computer program CSpKa.

scholarly journals A Computational Approach on Acetaminophen Drug using Degree-Based Topological Indices and M-Polynomials

2021 ◽  
Vol 12 (6) ◽  
pp. 7249-7266
Keyword(s):  
Biological Activity ◽  
Physicochemical Properties ◽  
Chemical Structure ◽  
Topological Index ◽  
Chemical Reactivity ◽  
Chemical Compounds ◽  
Computational Approach ◽  
Topological Indices ◽  
Numerical Representation ◽  
Essential Drug

Topological index is a numerical representation of a chemical structure. Based on these indices, physicochemical properties, thermodynamic behavior, chemical reactivity, and biological activity of chemical compounds are calculated. Acetaminophen is an essential drug to prevent/treat various types of viral fever, including malaria, flu, dengue, SARS, and even COVID-19. This paper computes the sum and multiplicative version of various topological indices such as General Zagreb, General Randić, General OGA, AG, ISI, SDD, Forgotten indices M-polynomials of Acetaminophen. To the best of our knowledge, for the Acetaminophen drugs, these indices have not been computed previously.

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