Optimization of the synthesis and pharmacological characterization of substances on the basis of computer aided prognosis of biological activity spectra

Poroikov, Vladimir; Филимонов, Д. А.; Stepanchikova, A. V.; Budunova, A. P.; Shilova, E. V.; Rudnitskikh, A. V.; Selezneva, T. M.; Goncharenko, L. V.

doi:10.1007/bf02219348

Cited by 7 publications

(7 citation statements)

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“…The results demonstrate that MNA descriptors can be effectively used at similarity calculations to estimate quite different quantitative properties such as boiling point and mutagenicity. Therefore, MNA descriptors can be applied for both SAR (see refs [9][10][11][12][13][14] and QSAR/QSPR (this paper) analyses of relationships between the structure and property of chemical compounds.…”

Section: Discussionmentioning

confidence: 99%

“…We have designed MNA as universal descriptors. About 400 types of biological activity are predicted by computer system PASS with more than 80% of mean accuracy estimated in leave one out cross-validation. − Such accuracy is achived by SAR analysis because each biological activity is qualitatively presented in PASS. In this paper we study the applicability of MNA descriptors for the assessment of quantitative characteristics such as boiling point, mutagenicity, etc.…”

Section: Introductionmentioning

confidence: 99%

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Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors

Филимонов

Poroikov

Borodina

et al. 1999

J. Chem. Inf. Comput. Sci.

183

116

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A new method for assessment of molecular similarity based on original description of chemical structure is discussed. The accuracy of similarity assessment obtained with this method is compared with that of the results of four other approaches. The same evaluation set is used to predict: (a) boiling point of 139 hydrocarbons and (b) mutagenicity of 15 nitrosamines. The results show that the proposed method provides reasonable appraisal for both properties, but prediction of mutagenicity is more accurate in this method as compared to the alternatives.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors

Филимонов

Poroikov

Borodina

et al. 1999

J. Chem. Inf. Comput. Sci.

183

116

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“…Current version of PASS has many essential differences from earlier ones [21,6,7]. Here we present just brief description of the program, necessary for general understanding what is PASS and how its results can be interpreted.…”

Section: Pass Descriptionmentioning

confidence: 97%

Computer aided prediction of biological activity spectra: Evaluating versus known and predicting of new activities for thiazole derivatives

Geronikaki

Lagunin

Poroikov

et al. 2002

SAR and QSAR in Environmental Research

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Computer aided prediction of biological activity spectra by the computer program PASS was applied to a set of 89 new thiazole derivatives. Experimentally tested activities (NSAID, local anaesthetic and antioxidant) coincide with the experiment in 70.8% cases, that exceeds significantly the random guess-work (approximately 0.1%). Therefore, computer aided prediction using the Prediction of Activity Spectra for Substances (PASS) system (http://www.ibmh.msk.su/PASS) provides a reliable basis for planning of synthesis and experimental study for new compounds. New psychotropic activities are predicted for some compounds from the series under study. In particular, 7, 44 and 55 compounds likely have anxiolytic, anticonvulsant and cognition enhancer effects, respectively. Most of these compounds have the estimated values of probability to be active (Pa) less than 60%. Therefore, if their activity will be confirmed by the experiment, they might occur to be New Chemical Entities.

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“…In this research, PASS (prediction of activity spectra for substances) software, version 1.193, was utilized to determine the biological activity and potency of synthesized phosphoramides (such as insecticide toxicity and AChE inhibition) [3][4][5][6][7][8][9][10][11]. This version of the software is capable of predicting 900 synchronized biological activities, based on the molecular formulae of a variety of chemical compounds, including phosphoramides [5].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, characterization, and prediction of biological activity of phosphoramide compounds

Ghadimi

Khajeh

2007

JICS

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Optimization of the synthesis and pharmacological characterization of substances on the basis of computer aided prognosis of biological activity spectra

Cited by 7 publications

References 1 publication

Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors

Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors

Computer aided prediction of biological activity spectra: Evaluating versus known and predicting of new activities for thiazole derivatives

Synthesis, characterization, and prediction of biological activity of phosphoramide compounds

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