Quantitative Structure Activity Relationships Qsar
Mostrando 1-12 de 19 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. Development of Web and Mobile Applications for Chemical Toxicity Prediction
Computational tools are recognized to provide high-quality predictions for the assessment of chemical toxicity. In the recent years, mobile devices have become ubiquitous, allowing for the development of innovative and useful models implemented as chemical software applications. Here, we will briefly discuss this recent uptick in the development of web-based
J. Braz. Chem. Soc.. Publicado em: 2018-05
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3. QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSAR
QSAR modeling is a novel computer program developed to generate and validate QSAR or QSPR (quantitative structure- activity or property relationships) models. With QSAR modeling, users can build partial least squares (PLS) regression models, perform variable selection with the ordered predictors selection (OPS) algorithm, and validate models by using y-rando
Quím. Nova. Publicado em: 2013
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4. Pharmacokinetic Properties In Silico Modeling for New Chemical Entities Evaluation. / Modelagem In silico de propriedades farmacocinéticas para a avaliação de candidatos a novos fármacos
The pharmacokinetic (PK) processes of absorption, distribution, metabolism and excretion (ADME), have been identified as one of the major causes of new chemical entities (NCEs) failure in early clinical trials. In silico models are receiving increased attention in recent years from the pharmaceutical industry, which is integrating a paradigm of multiple phar
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 30/08/2011
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5. Estudo da relação quantitativa entre a estrutura química e a atividade antimicrobiana de cloretos de N,N[(dimetilamino)etil] benzoatos para e meta substituídos avaliada contra Saccharomyces cerevisiae (BY4741) e Escherichia coli (DH5α) / Quantitative structure activity relationships studies for antimicrobial activity of para and meta substituted N,N-[(dimethylaminoethyl) benzoates chlorides evaluated against Saccharomyces cerevisiae (BY4741) and Escherichia coli (DH5α).
No presente trabalho, destinado a tese de doutorado, desenvolvemos um estudo da relação entre a estrutura química e atividade antimicrobiana de duas séries, a saber: Série I - quatorze cloretos N,N[(dimetilamino)etil]-benzoatos para-substituídos, onde R4 = H, CH3, C2H5, nC4H9, tC4H9, OCH3, nOC4H9, COCH3, Cl, CN, NO2, OC6H13, SO2Me, CF3 (compostos I.1 a
Publicado em: 2009
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6. Identification studies of possible targets for azomethinic or oxadiazolinic nitrocompounds with antifungal and anti-T. cruzi activity / Estudos de identificação de possíveis alvos para nitro-compostos azometínicos ou oxadiazolínicos com atividade antifúngica e anti-T. cruzi
This study had as objective the study of Tridimensional Quantitative Structure-Activity Relationships, 3D QSAR, and the identification of potential targets for 5-nitro-heterocyclic compounds with azomethynic or oxadiazolynic structures presenting dual antifungal and anti-T. cruzi bioactivity, aiming the discovery of new compounds to be used as possible drug
Publicado em: 2009
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7. Quantitative structure-activity relationships (QSAR) of 4-amino-2,6-diarylpyrimidine-5-carbonitriles with anti-inflammatory activity
As atividades antiinflamatórias de oito compostos 4-amino-2,6-diarilpirimidina-5-carbonitrilas foram sujeitas a uma análise QSAR baseada nos resultados de cálculos de estrutura eletrônica B3LYP/6-31G(d,p) e AM1. Análise de Componentes Principais e regressões baseados nesses dados indicam que compostos potencialmente mais ativos teriam menores valores d
Journal of the Brazilian Chemical Society. Publicado em: 2008
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8. Inhibitor design for glyceraldehyde-3-phosphate dehydrogenase enzyme from Trypanosoma cruzi: structural biology and medicinal chemistry / Planejamento de inibidores da enzima gliceraldeído-3-fosfato desidrogenase de Trypanosoma cruzi: biologia estrutural e química medicinal
Parasitic diseases are the foremost threat to human health and welfare around the world. Chagasdisease (also called American trypanosomiasis) is a tropical parasitic disease which occurs in Latin America, particularly in South America. The currently available drugs for this parasitic disease have severe limitations, including poor efficacy and high toxicity.
Publicado em: 2008
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9. Receptores de hormônios da tireóide: estudos computacionais, ressonância plasmônica de superfície e ensaios celulares / Thyroid hormone receptor: computational studies, surface plasmon resonance and cell based assays
The thyroid hormone receptors (TRs) are transcriptional factors involved in cell differentiation, development, metabolism and physiological function of most tissues. Many lines of evidence show that several pharmacological actions of TRs might be beneficial in medical therapy, specially those mediated by TR that target important medical conditions like obesi
Publicado em: 2008
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10. Quantitative Structrure activity relationships for a series of HIV-1 protease inhibitors. / Estudos das relações quantitativas entre a estrutura e atividade de uma série de inibidores da protease do vírus HIV-1
The Human Immunodeficiency Virus Type 1 Protease (HIV-1 PR, EC 3.4.23.16) is a macromolecular target of great importance for the therapy of the Acquired Immunodeficiency Syndrome (AIDS). Major pharmaceutical companies around the world concentrate several efforts on studies concerning this enzyme, which since saquinavir (Invirase®) reached the market in 1
Publicado em: 2007
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11. Aplicação de estudos de QSAR-2D em derivados 5-nitro-2-tiofilidênicos com atividade antimicrobiana frente a Staphylococcus aureus multi-resistente (MRSA)
O avanço de estudos de QSAR (Quantitative Structure-Activity Relationships) como método de modificação molecular racionalmente planejada vem se constituindo, nos últimos anos, em alternativa bastante viável para o desenvolvimento de ligantes candidatos potenciais a fármacos. Sendo assim, aliando a excelente aplicabilidade deste método com o fenômeno
Revista Brasileira de Ciências Farmacêuticas. Publicado em: 2006-06
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12. Molecular design, 2D-QSAR and 3D-QSAR studies of 5-nitro-2-thiophylidene derivatives with antimicrobial activity against multidrug-resistant Staphylococcus aureus (BEC - Brazilian Endemic Clone) / Planejamento, desenvolvimento e estudos de QSAR-2D e QSAR-3D de derivados 5-nitro-2-tiofilidênicos com atividade frente a Staphylococcus aureus multi-resistente (CEB - Clone Endêmico Brasileiro)
A reemergência de algumas bactérias Gram-positivas, em particular, do gênero Staphylococcus, como principal foco causador de infecções hospitalares, tem se intensificado nas últimas décadas, e, apesar da existência de potentes fármacos voltados para o tratamento de infecções causadas por este gênero de bactéria, as taxas de morbidade e mortalida
Publicado em: 2005