Quantitative Structure And Biological Activity Relationships
Mostrando 1-9 de 9 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. 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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3. 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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4. Estudo teorico das relações estrutura-atividade biologica de uma serie de derivados de chalcona (1,3-difenil-2propen-1-ona) como agentes anti-plasmodium falciparum (agentes antimalaricos)
The object of the present work is to conduct quantitative structure activity relationships (QSAR) studies on a series of Chalcone derivatives (1,3-diphenyl-2- propen-1-one). The compounds have inhibitory in vitro activity against chloroquine- resistant Plasmodium falciparum, which causes malaria. The first step of the investigation consisted of determination
Publicado em: 2004
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5. Comparative study of the hydrophobic and ionization parameters of a series of procaine derivatives with neuromuscular blocking activity / Estudo comparativo de parâmetros hipidrofóbicos e, relacionados à ionização, de série de derivados da procaína com atividade bloqueadora neuromuscular
O estudo das Relações Quantitativas entre Estrutura química e Atividade biológica (QSAR/QSAR-3D) utilizando diferentes estratégias metodológicas complementares, aplicadas iterativamente, se estende a diferentes áreas de aplicação. Dentre elas destaca-se o planejamento racional de novos fármacos e o estudo de seus mecanismos de ação. Moléculas ca
Publicado em: 2003
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6. Biological spectra analysis: Linking biological activity profiles to molecular structure
Establishing quantitative relationships between molecular structure and broad biological effects has been a longstanding challenge in science. Currently, no method exists for forecasting broad biological activity profiles of medicinal agents even within narrow boundaries of structurally similar molecules. Starting from the premise that biological activity re
National Academy of Sciences.
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7. Structure–Activity Relationships and Quantitative Structure–Activity Relationships for Breast Cancer Resistance Protein (ABCG2)
Breast cancer resistance protein (ABCG2), the newest ABC transporter, was discovered independently by three groups in the late 1990s. ABCG2 is widely distributed in the body with expression in the brain, intestine, and liver, among others. ABCG2 plays an important role by effluxing drugs at the blood–brain, blood–testis, and maternal–fetal barriers and
Springer US.
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8. Structure–activity studies with high-affinity inhibitors of pyroglutamyl-peptidase II
Inhibitors of PPII (pyroglutamyl-peptidase II) (EC 3.4.19.6) have potential applications as investigative and therapeutic agents. The rational design of inhibitors is hindered, however, by the lack of an experimental structure for PPII. Previous studies have demonstrated that replacement of histidine in TRH (thyrotropin-releasing hormone) with asparagine pro
Portland Press Ltd..
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9. Chemical Determinants of antimalarial activity of reversed siderophores.
Reversed siderophores (RSFs) are artificial hydroxamate-based iron chelators designed after the natural siderophore ferrichrome. The modular molecular design of RSF derivatives allowed the synthesis of various congeners with controlled iron-binding capacities and partition coefficients. These two physicochemical properties were assessed by a novel fluorescen