This paper describes the Structural and Physico-Chemical Interpretation (SPCI) approach, which is an extension of a recently reported method for interpretation quantitative structure-activity relationship (QSAR) models. approach can efficiently be used to reveal structural motifs major physicochemical factors affecting investigated properties. Its efficacy was demonstrated both on classical Free-Wilson data set several sets with different end points (permeability blood-brain barrier,...

Interatomic distance histograms (IDH) are used to calculate the Shannon entropies (H) of a number molecules. Considering that H values obtained on basis conventional IDH do not adequately reflect geometric structure molecules, it was proposed use modified interatomic distances by calculating in range 0–10 Å and filling zero bins with low intensity. The main structural factors affecting revealed. possibility using entropy as molecular descriptor development new functional materials is studied.

Investigation of the influence molecular structure different organic compounds on acute toxicity towards Fathead minnow, Daphnia magna, and Tetrahymena pyriformis has been carried out using 2D simplex representation two modelling methods: Random Forest (RF) Gradient Boosting Machine (GBM). Suitable QSAR (Quantitative Structure - Activity Relationships) models were obtained. The study was focused interpretation. aim to develop a set structural fragments that simultaneously consistently...

Histone deacetylase 6 (HDAC6) is a promising drug target for the treatment of human diseases such as cancer, neurodegenerative (in particular, Alzheimer's disease), and multiple sclerosis. Considerable attention paid to development selective non-toxic HDAC6 inhibitors. To this end, we successfully form set 3854 compounds proposed adequate regression QSAR models The have been developed using PubChem, Klekota-Roth, 2D atom pair fingerprints, RDkit descriptors gradient boosting, support vector...

Histone deacetylase inhibitors represent the most important class of drugs for treatment human cancer and other diseases due to their influence on cell growth, differentiation, apoptosis. Among well-known eighteen histone deacetylases, 6 (HDAC6), which is involved in oncogenesis, survival, metastasis, great importance. Using CDK alvaDesc molecular descriptors Random Forest EXtreme Gradient Boosting methods, we propose a number adequate QSAR classification models, are integrated into...

Avermectins have been effectively used in medicine, veterinary and agriculture as antiparasitic agents for many years. However, there are still no reliable data on the main ecotoxicological characteristics of most individual avermectins. Although QSAR models proposed to describe acute toxicity organic compounds towards Tetrahymena pyriformis (T. pyriformis), avermectins outside applicability domain these models. The influence molecular structures various T. was studied using OCHEM web...

The effect of the structure organic compounds on acute toxicity upon oral injection in mice was studied using 2D simplex representation molecular and Random forest (RF) methods. Satisfactory quantitative structure-activity relationship (QSAR) models were constructed (R2 test = 0,61-0,62). interpretation obtained QSAR carried out. contributions known toxicophores with established mechanisms action calculated order to confirm ability approach correctly rank them relative other structural...

The acute toxicity of organic compounds towards Daphina magna was subjected to QSAR analysis. two-dimensional simplex representation molecular structure (2D SiRMS) and the support vector machine (SVM), gradient boosting (GBM) methods were used develop models. Adequate regression models developed for incubation 24 h. Their interpretation allowed us quantitatively describe rank well-known toxicophores, refine their surroundings, distinguish structural derivatives fragments that significantly...

The HDAC6 (histone deacetylase 6) enzyme plays a key role in many biological processes, including cell division, apoptosis, and immune response. To date, inhibitors are being developed as effective drugs for the treatment of various diseases. In this work, adequate QSAR models proposed. They integrated into application Detector, which is freely available at https://ovttiras-hdac6-detector-hdac6-detector-app-yzh8y5.streamlit.app/. web Detector can be used to perform virtual screening by...

7490 organic compounds exhibiting acute oral toxicity in mice were studied. Regression models with satisfactory statistical characteristics have been created using the original AMP (arithmetic mean property) approach. The best training and test sets characterized by squared linear correlation coefficient standard deviation of 0.5 0.45 (in log(1/LD50) units).

According to recent studies, the main Mpro protease of SARS-CoV-2 virus, which is most important target in development promising drugs for treatment COVID-19, evolutionarily conservative and has not undergone significant changes compared with SARS-CoV virus. Many researchers note similarity between binding sites viruses; thus, spreading epidemic, further studies on inhibitors virus fight COVID-19 seems logical. In course study, satisfactory QSAR models are built using simplex, fractal, HYBOT...

Histone deacetylases play an important role in regulating gene expression by modifying histones and changing chromatin conformation. HDAC dysregulation is involved many diseases, such as cancer, autoimmune neurodegenerative diseases. deacetylase 1 (HDAC1) inhibitors represent class of drugs. Quantitative Structure-Activity Relationship (QSAR) classification models were developed using 2D RDKit molecular descriptors; ECPF4 (Extended Connectivity Fingerprint) circular fingerprints; the Random...

The fractal dimension (D) of the active site hAChE in unliganded state and as part complexes with hyperzine A, galantamine, donepezil is calculated using molecular interatomic-distance histograms. Fractal matrices structural changes (FMSCs) are formed by pairwise comparison values D revealing significance their differences. FMSCs found to be used quantitatively estimate structures molecules various states. When analyzing FMSCs, we that most significant related Glu202 amino acid residue. No...

Ингибиторы гистондеацетилаз (HDACi) рассматриваются в качестве перспективного класса препаратов для лечения рака из-за их влияния на рост клеток, дифференцировку и апоптоз. Ангиогенез играет важную роль росте солидных опухолей развитии метастазов. Фактор роста эндотелия сосудов (VEGF) является ключевым ангиогенным агентом, который секретируется злокачественными опухолями, что индуцирует пролиферацию миграцию эндотелиальных клеток сосудов. В настоящее время наиболее перспективной стратегией...

Relationship between the chemical structure and reproductive toxicity of organic compounds has been studied. The influence molecular 53 on their analyzed using 2D simplex representation partial least squares. Quite adequate quantitative – activity relationship (QSAR) models have formulated. Based these models, structural fragments leading to increase in are revealed. In addition, QSAR were used estimate relative some physicochemical factors toxicity.