Detalhes bibliográficos
| Ano de defesa: |
2010 |
| Autor(a) principal: |
Silva, André Luís da |
| Orientador(a): |
Souza, Osmar Norberto de
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| Banca de defesa: |
Não Informado pela instituição |
| Tipo de documento: |
Dissertação
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| Tipo de acesso: |
Acesso aberto |
| Idioma: |
por |
| Instituição de defesa: |
Pontifícia Universidade Católica do Rio Grande do Sul
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| Programa de Pós-Graduação: |
Programa de Pós-Graduação em Ciência da Computação
|
| Departamento: |
Faculdade de Informáca
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| País: |
BR
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| Palavras-chave em Português: |
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| Área do conhecimento CNPq: |
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| Link de acesso: |
http://tede2.pucrs.br/tede2/handle/tede/5194
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Resumo: |
PEDS can be used in research activities and in the teaching of molecular modeling, being enough flexible to be integrated to other software of molecular docking. The preparation and Execution of Docking Simulation (PEDS), is auxiliary tool in preparation of a set of molecules obtained from the ZINC database, automatically positioning the ligand candidate in a region determined by the specialist using the residues of the ligand candidate to calculate the coordinates to move it to. Based on this information, PEDS can prepare scripts e execute the molecular docking to run with AutoDock 3.0.5. PEDS was validated using InhA as receptor in two conformations, (1ENY e 1BVR), always with same structure as reference and two ligands, TCL and ETH. It was possible to verify that molecular docking moved the ligand near to active site of receptor, using the position calculated by PEDS. PEDS can be enhanced to use another input and output file formats, having its code available for free distribution. |
