University of Tartu, Institute of Chemistry, Molecular Technology (Estonia)
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Published: Geven Piir, Sulev Sild, Uko Maran (2023-09-14)Abstract: An abnormal hormonal activity or exposure to endocrine-disrupting chemicals (EDCs) can cause endocrine system malfunction. Among the many interactions EDCs can affect is the disruption of estrogen signalling, which can lead to adverse health effects such as cancer, osteoporosis, neurodegenerative diseases, cardiovascular disease, insulin resistance, and obesity. ...HumanHealth Classification DescriptorCalculation
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Published: Mihkel Kotli, Geven Piir, Uko Maran (2023-08-18)Abstract: Earthworms are among the most important animals (invertebrates) for soil health. Many chemical substances released into nature for agricultural development, such as pesticides, may have unwanted effects on those organisms. However, it is essential to understand the extent of the impact of chemicals on soil health first and then make the proper ...EcoTox Classification DescriptorCalculation
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Published: Mare Oja, Sulev Sild, Geven Piir, Uko Maran (2022-10-12)Abstract: Intrinsic aqueous solubility is a foundation property for understanding chemical, technological, pharmaceutical, and environmental behavior of drug substances. Despite years of solubility research, molecular structure-based prediction of the intrinsic aqueous solubility of drug substances is still under active investigation. This paper describes the authors’ ...PhysChem Regression DescriptorCalculation
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Published: Karl Marti Toots, Sulev Sild, Jaan Leis, Acree Jr., W. E., Uko Maran (2022-06-22)Abstract: Ionic liquids (ILs) are known for their unique characteristics as solvents and electrolytes. Therefore new ILs are being developed and adapted as innovative chemical environments for different applications where their properties need to be understood on a molecular level. Computational data driven methods provide means for understanding of properties at molecular ...Regression DescriptorCalculation
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Published: Karl Marti Toots, Sulev Sild, Jaan Leis, Acree Jr., William E., Uko Maran (2021-09-20)Abstract: Ionic liquids (ILs) have unique properties as solvents and electrolytes, which need to be studied using innovative machine learning approaches and which allow the identification of a chemical environment that can be adapted to different applications. The gas-ionic liquid partition coefficients of organic compounds is one such application-oriented parameter for ...Regression DescriptorCalculation
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Published: Alfonso T. Garcia-Sosa, Uko Maran (2021-06-22)Abstract: Many chemicals that enter the environment, food chain, and the human body can disrupt androgen-dependent pathways and mimic hormones and therefore, may be responsible for multiple diseases from reproductive to tumor. Thus, modeling and predicting androgen binding activity is an important area of research. The aim of the current study was to find a method or ...HumanHealth Classification
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Published: Selma Zukic, Uko Maran (2020-11-25)Abstract: Cancer is continually one of the leading causes of death in humans, and new drug substances are therefore being developed. Thus, the anti-cancer activity of xanthene derivatives has become an important topic in the development of new and potent anti-cancer drug substances. Previously published novel series of xanthen-3-one and xanthen-1,8-dione derivatives ...Regression DescriptorCalculation
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Published: Geven Piir, Sulev Sild, Uko Maran (2020-07-16)Abstract: Androgens and androgen receptor regulate a variety of biological effects in the human body. The impaired functioning of androgen receptor may have different adverse health effects from cancer to infertility. Therefore, it is important to determine whether new chemicals have any binding activity and act as androgen agonists or antagonists before commercial use. ...HumanHealth Classification DescriptorCalculation
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Published: Geven Piir (2020-01-23)Abstract: The production of nanomaterials increases every year exponentially and therefore the probability these novel materials that they could cause adverse outcomes for human health and the environment also expands rapidly. We proposed two types of mechanisms of toxic action that are collectively applied in a nano-QSAR model, which provides governance over the toxicity ...Regression
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Published: Maike Käärik, Mati Arulepp, Meelis Käärik, Uko Maran, Jaan Leis (2019-11-06)Abstract: The development of nanoporous carbon-based energy storage is a fast-growing area. To assist these developments, it is necessary to establish simple criteria and relationships between electric double-layer (EDL) capacitance and the nature of porous carbon used as an electrode material. Under special attention is carbide-derived carbon (CDC) due to high content ...Regression
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Published: Mare Oja, Sulev Sild, Uko Maran (2019-02-21)Abstract: Permeability is used to describe and evaluate the absorption of drug substances in the human gastrointestinal tract (GIT). Permeability is largely dependent on fluctuating pH that causes the ionization of drug substances and also influences regional absorption in the GIT. Therefore, classification models that characterize permeability at wide range of pH-s ...Toxicokinetics Classification DescriptorCalculation
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Published: Uko Maran, Maike Käärik, Mati Arulepp, Anti Perkson, Jaan Leis (2018-07-26)Abstract: Nanoporous carbon-based energy storage is a fast-growing research field thanks to high energy densities of carbon electrodes with nanoporous amorphous texture. To support the developments on electrical double-layer based ultra-capacitors it is necessary to improve understanding about relationships between the porous structure and energy storage behavior of ...Regression
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Published: Mare Oja, Uko Maran (2018-07-06)Abstract: The influence of pH on human intestinal absorption is frequently not considered in early drug discovery studies in the modelling and subsequent prediction of intestinal absorption for drug candidates. To bridge this gap, in this study, experimental membrane permeability data were measured for current and former drug substances with a parallel artificial membrane ...Toxicokinetics Regression
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Published: Sulev Sild (2018-06-11)Abstract: Theoretical investigation of congener-specific soil sorption of polychlorinated biphenyls by DFT computation and potent QSAR analyses Purpose: Few studies have been conducted to understand well the underlying soil sorptive mechanism due to the limited experimental determination for the enormous number of polychlorinated biphenyl (PCB) congeners. The objective ...EnvironFate Regression
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Published: Viira, B., Garcia-Sosa, A. T., Maran, U. (2017-06-16)Abstract: Human immunodeficiency virus (HIV-1) reverse transcriptase is a major target for designing anti-HIV drugs. Developed inhibitors are divided into non-nucleoside analog reverse-transcriptase inhibitors (NNRTIs) and nucleoside analog reverse-transcriptase inhibitors (NRTIs) depending on their mechanism. Given that many inhibitors have been studied and for many ...Regression
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Published: Geven Piir (2017-05-23)Abstract: The experimental log EC(50) toxicity values of 104 compounds causing bioluminescent repression of the bacterium strain Pseudomonas isolated from an industrial wastewater were studied. Using the Best Multilinear Regression method implemented in CODESSA PRO, models with up to 8 theoretical descriptors were obtained. Utilizing a rigorous descriptor selection and ...EcoTox Regression
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Published: Geven Piir, Sulev Sild (2017-05-18)Abstract: This paper describes the derivation of a simple QSAR model for the prediction of log BB from a set of 55 diverse organic compounds. The model contains two variables: polar surface area (PSA) and calculated logP, both of which can be rapidly computed. It therefore permits the prediction of log BB for large compound sets, such as virtual combinatorial libraries. ...Toxicokinetics Regression
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Published: Geven Piir (2017-05-16)Abstract: Graphs of atomic orbitals (GAOs) have been used to represent molecular structures. We describe rules to convert the labelled hydrogen-filled graphs (LHFGs) into GAOs. The GAO is one possible way of taking account of the structure of atoms (i.e., atomic orbitals, such as 1s1, 2p2 and 3d10) for QSPR/QSAR analyses. Optimization of correlation weights of local ...EcoTox Regression
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Published: Geven Piir, Sulev Sild (2017-05-16)Abstract: In this study, a quantitative structure–property relationship (QSPR) is presented to predict the upper flammability limit percent (UFLP) of pure compounds. The obtained model is a five parameters multi-linear equation. The parameters of the model are calculated only from chemical structure. The average absolute error and squared correlation coefficient of the ...PhysChem Regression
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Published: Geven Piir, Sulev Sild (2017-05-11)Abstract: In this study, a quantitative structure–property relationship was presented to estimate lower flammability limit temperature (LFLT) of pure compounds. This relationship is a multi-linear equation and has six parameters. These chemical structure-based parameters were selected from 1664 molecular-based parameters by genetic algorithm multivariate linear regression ...PhysChem Regression