The review summarizes main trends in the development of methods for the prediction of protein post-translational modifications (PTMs) by considering the three most common types of PTMs Ð phosphorylation, acetylation and glycosylation. Considerable attention is given to general characteristics of regulatory interactions associated with PTMs. Different approaches to the prediction of PTMs are analyzed. Most of the methods are based only on the analysis of the neighbouring environment of modification sites. The related software is characterized by relatively low accuracy of PTM predictions, which may be due both to the incompleteness of training data and the features of PTM regulation. Advantages and limitations of the phylogenetic approach are considered. The prediction of PTMs using data on regulatory interactions, including the modular organization of interacting proteins, is a promising field, provided that a more carefully selected training data will be used.
Russian Chemical Reviews, 2014, 83 (2), 143–154.

The synthesis of new aminothiazole derivatives on the basis of substituted 1,4-naphthoquinones was carried out by the interaction of 2-R-3,6-dichloro-7-acylamino-1,4-naphthoquinones and potassium thiocyanate, 3,6-dichloro-2,7-diacylamino-1,4-naphthoquinone and dithiocyanate, of 2-R-3,6-dichloro-7-amino-1,4-naphthoquinones, 2-amino-7-nitro-3,6-dichloro-1,4-naphthoquinone and thiourea with the subsequent cyclization in aminothiazoles of 1,4-naphthoquinone. The physical and chemical properties of these compounds were determined, and the methods of their preparation are presented. The PASS computer program was used to predict the biological activity spectra of the new 1,4-naphthoquinone aminothiazole derivatives and to determine the most promising biological activities for experimental testing. Antibacterial and fungicidal activities were studied using the cultures of Staphylococcus aureus, Escherichia coli and Candida tenuis microorganisms. Some of the study compounds were found to have a moderate antibacterial and fungicidal activity, which in more than 90 % of cases coincided with the computational predictions. The analysis of the structure – antimicrobial activity relationships provides recommendations for the design of the new derivatives. Some other biological activities have been predicted by PASS for these compounds, including antiviral, antineoplastic, immunomodulating, acute neurological disease treatment, antiparkinsonian, etc., which help to identify areas for the further research. Thus, the 1,4-naphthoquinone aminothiazole derivatives have been shown to be a promising class for the preparation of novel pharmacological agents with different applications.
Cheminė Technologija, 2012, Nr. 3 (61) 62-69.

Computer program PASS (Prediction of Activity Spectra for Substances) is described. Description of chemical structures, presetation of biological activity, mathematical method, training set, validation and applications are presented.
In: Predictive Toxicology. Ed. by Christoph Helma. Taylor & Francis, 2005, pp.459-478.