— An interpretation of the problem-oriented theory developed is given from different perspectives of quantum chemistry. It is shown that the results obtained within the developed formalism correspond to the solution of the single-electron Schrödinger equation on molecular fragments, to the additive scheme of electron density calculation in the density functional theory, and to the correction of the integrals of overlapping in the molecular orbital theory. The algorithms based on the developed formalism were tested on a sample of 134 thousand molecules, for which the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, the HOMO–LUMO gap energy, the rotational constants, etc., were calculated by the B3LYP/6-31G(2df,p) method of quantum-mechanical calculations. The cross-validation testing of linear and nonlinear models has resulted in rank correlations between calculated and experimental values within a range of 0.67–0.85. In this case, the speed of calculations by the developed algorithms is higher than for quantum-mechanical calculations by eight orders of magnitude. The developed algorithms can be used for large-scale screenings of molecules when solving the problems of molecular pharmacology and materials science.

A problem-oriented theory has been developed for the approximate calculations of quantum-mechanical properties on the basis of data on the chemical structure of molecules. Correspondences between the descriptions of molecules in quantum mechanics and the developed theory have been shown. The methods have been formulated for the generation of multilevel feature descriptions for molecules, i.e., “initial” features based on the locally complete invariants of chemographs and “synthetic” features based on additive algorithms for the formation of information matrices of the algebraic approach.

This paper solves the phase trajectory approximation problem. Quasiperiodic time series form its trajectory in high dimensional space. The trajectory is represented in the spherical coordinate system. To approximate the trajectory the authors use a directional regression technique. It finds space of minimal dimension with the phase trajectory has no self-intersections. Its self-intersections defined within the standard deviation of the reconstructed trajectory. The experiment was conducted on two data sets: data of electricity consumption during the year and sensor data of the accelerometer while walking and running.

The search for original publications on fundamental and clinical medicine that would produce results of the highest scientific quality represents an urgent need for every medical researcher. Such publications are essential, in particular, for the development of reliable treatment standards. The Englishlanguage resources PUBMED and EMBASE are essential to help in solving this problem. However, there is an obvious problem in assessing the quality of the studies found. The paper formulates a method for analyzing the texts of biomedical publications, which is based on an algorithmic assessment of the emotional modality of medical texts (so-called sentiment analysis). The use of the topological theory of data analysis made it possible to develop a set of high-precision algorithms for identifying 16 types of sentiments (manipulative turns of speech, research without positive results, propaganda, falsification of results, negative personal attitude, aggressiveness of the text, negative emotional background, etc.). On the basis of the developed algorithms, a point scale for assessing the sentiment quality of research was obtained, which we called the "β-score": the higher the β-score, the less the evaluated text contains manipulative language constructions. As a result, the ANTIFAKE system (http://antifake-news.ru) was developed to analyze the sentiment-quality of Englishlanguage scientific texts. An analysis of ~ 20 million abstracts from PUBMED showed that publications with low sentiment quality (β-score <0, that is, that the prevalence of manipulative constructions over meaningful ones) is only 19 %. In the overwhelming majority of thematic headings (27,090 out of 27,840 headings of the MESH system PUBMED), a positive dynamics of sentiment quality of the texts of publications is shown by years). At the same time, as a result of the study, 249 headings were identified with sharply negative dynamics of sentiment quality and with a pronounced increase in manipulative sentiments characteristic of the "yellow" English-language press. These headings include tens of thousands of publications in peer-reviewed journals, which are aimed at (1) legalizing ethically unacceptable practices (euthanasia, perversions, so-called "population control", etc.), (2) discrediting psychiatry as a science, (3) media the war against micronutrients and (4) discrediting evidence-based medicine under the guise of developing the so-called "international standards of evidence-based medicine". In general, the developed system of artificial intelligence allows researchers to filter out pseudoscientific publications, the text of which is overloaded with emotional manipulation and which are published under the guise of "evidence-based standards".

The special issue presents selected papers of the 13th International Conference “IntelligentData Processing. Theory and Applications” (IDP-2020), held December 8–11, 2020.

Introduction. The English-language databases PubMed/MEDLINE and Embase are valuable information resources for finding original publications in basic and clinical medicine. Currently, there are no artificial intelligence systems to evaluate the quality of these publications.Aim. Development and testing of a system for sentiment analysis (i.e. analysis of emotional modality) of biomedical publications.Materials and methods. The technique of analysis of the “Big data” of biomedical publications was formulated on the basis of the topological theory of sentiment analysis. Algorithms have been developed that allow for the classification of texts from 16 sentiment classes with 90% accuracy (manipulative speech, research without positive results, propaganda, falsification of results, negative personal attitude, aggressive text, negative emotional background, etc.). Based on the algorithms, a scale for assessing the sentiment quality of research (β-score) is proposed.Results. Abstracts of 19.9 million publications registered in PubMed/MEDLINE over the past 50 years (1970–2019) were analyzed. It was shown that publications with low sentiment quality (the value of the β-score of the text is less than zero, which corresponds to the prevalence of manipulative and negative sentiments in the text) comprise only 18.5% (3.68 out of 19.9 million). The greatest values of the β-score were characterized by publications on sports medicine, systems biology, nutrition, on the use of applied mathematics and data mining in medicine. The rubrication of the entire array of publications by 27,840 headings (MESH-system of PubMed/MEDLINE) indicated an increase in the β-score by years (i.e., the positive dynamics of sentiment quality of the texts of publications) for 27,090 of the studied headings. The most intense positive dynamics was found for research in genetics, physiology, pharmacology, and gerontology. 249 headings with sharply negative dynamics of sentiment quality and with a pronounced increase in the manipulative sentiments characteristic of the tabloid press were highlighted. Separate assessments of international experts are presented that confirm the patterns identified.Conclusion. The proposed artificial intelligence system allows a researcher to make an effective assessment of the sentiment quality of biomedical research papers, filtering out potentially inappropriate publications disguised as “evidence-based”.

— Adequate formalization of problems is the most important task that has to be solved in order to apply the modern methods of so-called “machine learning” to real problems. The effective application of the metric, logical, regression, and other algorithms of machine learning becomes possible only when feature generation procedures and classes of objects are adequately defined. In this study, the theory of topological analysis of poorly formalized problems and the theory of analysis of labeled graphs were applied to the problem of predicting numerical characteristics of crystalline materials. The methods developed were tested on the problem of predicting the critical temperature of superconducting transition ( T c ) of high-temperature cuprate superconductors (1450 structures). As a result, in a tenfold 6 : 1 cross-validation, the best model with a linear recognition operator yielded quite high average value of the correlation coefficient ( r = 0.77) between the predicted and experimentally determined values of T c .

AIM:To perform a chemoreactome modeling of the pharmacological central effects of 4 non-steroidal anti-inflammatory drugs (NSAIDs): dexketoprofen, ketoprofen, aceclofenac, lornoxicam.MATERIAL AND METHODS:An analysis of the pharmacological spectrum of the central action of dexketoprofen, ketoprofen, aceclofenac and lornoxicam was based on the chemoinformatic approach, which compared drug-likeness properties with public and commercial software.RESULTS:The effectiveness of NSAIDs is related to the inhibition of cannabinoid receptors CB-1, the vanilloid receptor TRPV1, NMDA and AMPA receptors and of the GABA reuptake transporter, with dexketoprofen being the most effective inhibitor. The safety of the central effects of NSAID is due to weak interactions of the NSAIDs studied with opioid, adrenergic, serotonin and dopamine receptors. Chemoreactome modeling made it possible to compare the particulars of the effects of the studied NSAIDs on experimental pain and cramps.CONCLUSION:Inhibition of CB-1, TRPV1, NMDA, AMPA, GABA transporter by the NSAID molecules corresponds to a decrease in the intensity of nociceptive signals. A weak intervention of the studied NSAIDs in opioid, adrenergic, serotonin and dopaminergic neurotransmission corresponds to a decrease in the central side-effects of NSAIDs and to a lessened antagonism of these NSAIDs towards exogenous and endogenous opioids.

Analysis of criteria for the solvability/regularity of problems and of the correctness of algorithms is applied here to the problem of prediction of the values of numerical variables. It is shown that partial regularity is a necessary and sufficient condition for the solvability of the corresponding system of the classification problems. Cross-validation experiments conducted on several datasets from the field of biomedicine (non-invasive diagnostics of magnesium concentration in blood plasma), bioinformatics (prediction of the protein secondary structure), and solid-state physics (prediction of the properties of high-temperature superconductors) have demonstrated the effectiveness of the developed methods for generating “synthetic” informative numerical features and for increasing the accuracy of prediction of the numerical target variables.

A brief outline of a report made November 12, 2018 at the Scientific Session of the Mathematical Science Branch of the Russian Academy of Sciences is presented in the paper. The report is orientated to an audience far from the problems on data mining. The report is an overview and presents the author’s personal considerations on the examined scientific field.

Nonsteroidal anti-inflammatory drugs (NSAIDs) are among the most effective medications in modern pharmacotherapy. At the same time, it has been established that NSAIDs can cause cardiovascular diseases. Glucosamine sulfate (GS) is used in the therapy of osteoarthritis and, according to experimental data; it can exert an antithrombotic effect. This paper evaluates the antithrombotic effects of GS and a number of NSAIDs (such as, acetylsalicylic acid (ASA), dexketoprofen, diclofenac, and meloxicam) through chemoreactome analysis. It has been found that the antithrombotic effects of GS can be on average only 1.5—3 times weaker than those of the NSAIDs studied. The findings may suggest that GS can enhance the antithrombotic effect of ASA, in particular in the presence of cardiovascular disease in patients with osteoarthritis.

Discussion on the priority: speachs of academicians of RAS V.V. Ustinov, V.B. Betelin, E.E. Tyrtyshnikov, K.V. Rudakov

Lactitol is a prebiotic disaccharide that supports the functioning of lacto- and bifidobacteria, also inhibits the growth of pathogenic flora. The results of transcriptome and proteomic studies have shown that lactitol is characterized by unique absorption and processing mechanisms in lactobacteriathat distinguish it from other prebiotics. In high doses (5 … 50 g/day) lactiol is used as an osmotic laxative. Lactictol enhances the detoxification of the body (in particular, the excretion of ammonia and toxic amines). The detoxification effect of lactitol, lack of lactitol'seffect on blood lipid and glycemic profiles, lack of food intolerance and rare occurrenceof side effects (flatulence, transient diarrhea when the dose is exceeded) make lactitol an important tool in the treatment of dysbiosis, liver disease and hepatic encephalopathy.

Chondroitin sulfate (CS) and glucosamine sulfate (GS) are widely used as chondroprotectors. Data mining of 42,051 publications on the effects of CS/GS showed that impairments in the their metabolism were characteristic of ischemic, neurodegenerative diseases, convulsive disorders or conditions, and neuropsychological diseases (schizophrenia, affective disorders). The results of experimental studies indicate that it is expedient to use CS and GS in the therapy of ischemic and neurodegenerative diseases.

The pathogenesis of sarcopenia is complex and associated with impaired muscle protein synthesis, enhanced myocyte apoptosis, increased systemic inflammation, etc. The authors have carried out a systems analysis of 31 992 articles on sarcopenia, which are presented in the biomedical database PubMed, to clarify a set of comorbid interactions of sarcopenia with osteoarthritis, osteoporosis, and other diseases and to justify the use of chondroitin sulfate (CS) and glucosamine sulfate (GS) in these patients. The molecular mechanisms of action of CS and GS on the pathophysiology of sarcopenia have been formulated. By interacting with CD44 receptor, the CS/GS molecules inactivate the proinflammatory factor NF-kB, the activity of which is enhanced in muscle atrophy. In addition, CS/GS provides building material for the regeneration of connective tissue around the myocytes. Thus, the highly purified drugs CS /GS should be used to slow sarcopenia progression.

Vitamin A (retinoids) is a hormonal growth factor for which there are corresponding receptors (retinoid receptors) and which is fundamentally necessary for the growth and the differentiation of the cells of the placenta and the fetus. During pregnancy, the need for the vitamin A increases thus requiring a balanced approach to the dosage of the vitamin A. The molecular and the clinical effects of the physiological doses of the vitamin A during pregnancy and in the fetus depend on the availability of other vitamins and trace elements. Supplements oif the vitamin A in combinations with other essential micronutrients contribute to (1) reducing the risk of cleft lip/palate, diaphragmatic hernia, neural tube defects, hypertrophic stenosis of the pylorus and other vitamin A-dependent malformations, (2) normalization of birth weight, (3) expression of lung surfactant proteins, prevention of the bronchopulmonary dysplasia and of the chronic lung diseases (bronchiolitis, bronchitis, bronchial asthma, pneumonia) at an early age, (4) reduction in the measles mortality, (5) the child birth the best anthropometric parameters and with a high Apgar score, (6) preventing the development of allergy in children, (7) preventing anemia, (8) improving cognitive and behavioral development of children.

Data on 16 components of the anti-age system for the diet enriching with the Famvital are presented. Information about fundamental and clinical researches on the anti-aging role of the complex components are presented. The anti-age effects of plant extracts, vitamins and trace elements included in the morning and evening capsules of the Famvital system are analyzed in detail.