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Chemical Space and Diversity of the NuBBE Database: A Chemoinformatic Characterization
(2019-01-28)
NuBBE DB is the first library of natural products of Brazilian biodiversity. It includes a large variety of classes of compounds and structural types of secondary metabolites of plants, fungi, insects, marine organisms, ...
Identification of potential natural neuroprotective molecules for Parkinson's disease by using chemoinformatics and molecular docking
(2020-01-01)
Parkinson’s disease is a progressive nervous system disorder characterized by motor, cognitive, sensory, psychiatric, and autonomic disturbances. While there is currently no cure for Parkinson’s Disease, medication can ...
Systems biology and chemoinformatics methods for biomining and systems metabolic engineering applications
(Universidad de Chile, 2014)
In the first chapter, this thesis aims to demonstrate the great potential of Constraint-Based Reconstruction and Analysis (COBRA) methods for studying and predicting specific phenotypes in the bacterium Acidithiobacillus ...
Foodinformatics: Quantitative Structure-Property Relationship Modeling of Volatile Organic Compounds in Peppers
(Wiley Blackwell Publishing, Inc, 2019-01)
The aim of this work was the foodinformatic (chemoinformatic) modeling of volatile organic compounds (VOCs) of different samples of peppers based on a quantitative structure-property relationship (QSPR) for the retention ...
New one-pot synthesis of anti-tuberculosis compounds inspired on isoniazid
(Elsevier France-Editions Scientifiques Medicales Elsevier, 2020-12)
A library of thirty N-substituted tosyl N’-acryl-hydrazones was prepared with p-toluenesulfonyl hydrazide, methyl propiolate and different aldehydes in a one-pot synthesis via an aza-Michael reaction. The scope of the ...
The chemoinformatics revolution: teaching chemistry to robotsLa revolución quimioinformática: enseñándole química a los robots
(Pontificia Universidad Católica del Perú, 2024)
Avaliação de toxicidade geral em constituintes alimentares utilizando ferramentas in silicoEvaluation of general toxicity in food constituents using in silico tools
(DFA - Departamento de Farmácia – São Cristóvão - PresencialUniversidade Federal de Sergipe, 2019)
A Gentle Introduction to Machine Learning for Chemists: An Undergraduate Workshop Using Python Notebooks for Visualization, Data Processing, Analysis, and Modeling
(American Chemical Society, 2021-08)
Machine learning, a subdomain of artificial intelligence, is a widespread technology that is molding how chemists interact with data. Therefore, it is a relevant skill to incorporate into the toolbox of any chemistry ...