Qsar
Mostrando 1-12 de 111 artigos, teses e dissertações.
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1. Automated Framework for Developing Predictive Machine Learning Models for Data-Driven Drug Discovery
The increasing availability of extensive collections of chemical compounds associated with experimental data provides an opportunity to build predictive quantitative structure-activity relationship (QSAR) models using machine learning (ML) algorithms. These models can promote data-driven decisions and have the potential to speed up the drug discovery process
J. Braz. Chem. Soc.. Publicado em: 2021-01
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2. Agradecimentos aos Pareceristas ad hoc do volume 18 (ano 2020)
According to the World Health Organization (WHO), Chagas disease (CD), whose etiological agent is the Trypanosoma cruzi (T. cruzi) parasite, affects about eight million people, mainly in Latin America. The cruzain enzyme is highlighted among the main biological targets, since it is the most abundant of the cysteine protease class from T. cruzi and is involve
Trab. educ. saúde. Publicado em: 2021-01
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3. Molecular Modelling Study of Heteroarylamide/Sulfonamide Compounds with Antitrypanosomal Activity
According to the World Health Organization (WHO), Chagas disease (CD), whose etiological agent is the Trypanosoma cruzi (T. cruzi) parasite, affects about eight million people, mainly in Latin America. The cruzain enzyme is highlighted among the main biological targets, since it is the most abundant of the cysteine protease class from T. cruzi and is involve
J. Braz. Chem. Soc.. Publicado em: 2021-01
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4. ESTUDOS DE QSAR PARA SARS-CoV-2
The generation of mathematical models through the quantitative relationship between the chemical structure and the biological activity (QSARs) of compounds was used in this investigation. Mathematical models were generated from compounds available in literature that predicting the biological activity against SARS-CoV-2. The data indicate that the parameters
Quím. Nova. Publicado em: 2020-09
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5. Pyrimidine Derivatives: QSAR Studies of Larvicidal Activity against Aedes aegypti
The present study investigated the activity of pyrimidine derivatives against Aedes aegypti. Two compounds, 3c and 3d showed excellent larvicide activity. Additionally, quantitative structure-activity relationship (QSAR) models were built using multiple-linear regression and partial least squares with descriptors generated from Dragon and VolSurf+ software,
J. Braz. Chem. Soc.. Publicado em: 2020-07
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6. Risk Factors for Mortality in Pediatric Cardiac Intensive Care Unit
The present study investigated the activity of pyrimidine derivatives against Aedes aegypti. Two compounds, 3c and 3d showed excellent larvicide activity. Additionally, quantitative structure-activity relationship (QSAR) models were built using multiple-linear regression and partial least squares with descriptors generated from Dragon and VolSurf+ software,
Int. J. Cardiovasc. Sci.. Publicado em: 2020-07
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7. In silico Risk Assessment Studies of New Psychoactive Substances Derived from Amphetamines and Cathinones
The amount and variety of new psychoactive substances (NPS) are expanding, and there are difficulties in assessing their risks. In this regard, in silico methods are potentially useful to predict NPS properties faster and at a lower cost. In this work a quantitative structure-activity relationship (QSAR) model was used to verify the risk of drugs derived fro
J. Braz. Chem. Soc.. Publicado em: 2020-05
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8. 4D-QSAR Study of 17β-Hydroxysteroid Dehydrogenase Type 3 Inhibitors
Prostate cancer is one of the most common form of cancer among men, and its incidence has been increasing progressively. Since the prostate depends on androgenic hormones to regulate its growth and development, interference with androgenic biosynthesis are important to control the disease. Thus, in this work, a 4D-quantitative structure-activity relationship
J. Braz. Chem. Soc.. Publicado em: 04/07/2019
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9. Synthesis of Nerol Derivatives Containing a 1,2,3-Triazole Moiety and Evaluation of Their Activities against Cancer Cell Lines
In the present investigation, a collection of twenty two nerol derivatives, containing 1,2,3-triazolic appendages, was synthesized and screened in vitro for their cytotoxic activity against HL60, Nalm6, and Jurkat human leukemia cells as well as against B16F10 (melanoma cell line). In most cases, derivatives were able to reduce cell viability. The most poten
J. Braz. Chem. Soc.. Publicado em: 2019-03
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10. Maximal Information Coefficient and Support Vector Regression Based Nonlinear Feature Selection and QSAR Modeling on Toxicity of Alcohol Compounds to Tadpoles of Rana temporaria
Efficient evaluation of biotoxicity of organics is of vital significance to resource utilization and environmental protection. In this study, toxicity of 110 alcohol compounds to tadpoles of Rana temporaria is adopted as the dependent variable and 1388 physiochemical parameters (features) calculated by PCLIENT are used for representing each compound. A featu
J. Braz. Chem. Soc.. Publicado em: 2019-02
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11. 2D, 3D and Hybrid QSAR Studies of Nostoclide Analogues as Inhibitors of the Photosystem II
Synthetic herbicides are widely used for weed control in crops. Continuous application of chemicals induces the adaptation of weeds, leading to the development of resistance. Therefore, research for novel synthetic herbicides plays an important role in crop protection and food production. Within this context, it is important to understand the relationship be
J. Braz. Chem. Soc.. Publicado em: 2019-02
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12. Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis
N-Myristoylation protein is catalyzed by N-myristoyltransferase (NMT), an essential target in Leishmania donovani, the causative agent of kala-azar. Four-dimensional quantitative structure-activity relationship (4D-QSAR) analysis was applied to a series of 77 Leishmania donovani NMT inhibitors. Then, three new compounds were proposed using QSAR models. In ad
J. Braz. Chem. Soc.. Publicado em: 2018-07