Banca de QUALIFICAÇÃO: PRISCILLA SUENE DE SANTANA NOGUEIRA

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
DISCENTE : PRISCILLA SUENE DE SANTANA NOGUEIRA
DATA : 25/02/2019
HORA: 10:00
LOCAL: BioME
TÍTULO:

Ferramenta para construção de modelos QSAR 3D

PALAVRAS-CHAVES:

QSAR Models, QSAR 3D Chemoinformatics Structural Bioinformatics. Biological Activity. Prediction. Regression.

PÁGINAS: 68
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Ciência da Computação
RESUMO:

Quantitative Structure Activity Relationship (QSAR) is a technology in the field of medicinal chemistry that seeks to clarify the relationships between molecular structures and their biological activities. For this, QSAR models are constructed from the structural data (2D or 3D) from a series of molecules already tested for a given activity. Through predictions made by these models, it is aimed to identify which modifications in the molecule can influence, reinforcing or not the biological response. Such technology allows accelerating the development of new compounds by reducing the costs for drug design. Considering the context briefly stated, the present work presents a general objective to develop a tool, then called 3D-QSARpy, to support the generation of QSAR 3D models. The methodology used to reach the objective of the work was composed by initial studies of the necessary technologies, tool development, validation and prediction of new compounds. The current version of the tool was developed in python with tools like scikit-learn. Currently, the validation phase is being carried out by comparing results obtained with the proposed 3D-QSARpy tool in relation to results already published by other works. The results achieved with the experiments carried out to date have been able to surpass consolidated and disseminated methodologies such as CoMFA and CoMSIA. Thus, reinforcing the potential of the tool proposed for the area of drug design.

MEMBROS DA BANCA:
Externa ao Programa - 1350250 - ANNE MAGALY DE PAULA CANUTO
Presidente - 1893445 - EUZEBIO GUIMARAES BARBOSA
Interno - 1513597 - JOAO PAULO MATOS SANTOS LIMA