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 | Acesso ao texto completo restrito à biblioteca da Embrapa Agricultura Digital. Para informações adicionais entre em contato com cnptia.biblioteca@embrapa.br. |
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Registro Completo |
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Biblioteca(s): |
Embrapa Agricultura Digital. |
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Data corrente: |
22/12/2015 |
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Data da última atualização: |
21/01/2020 |
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Tipo da produção científica: |
Resumo em Anais de Congresso |
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Autoria: |
BORRO, L. C.; NESHICH, G. |
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Afiliação: |
IB/Unicamp; GORAN NESHICH, CNPTIA. |
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Título: |
Ranking optimization in virtual screening using physical-chemical and structural descriptors of the nano-environment for protein-ligand interactions. |
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Ano de publicação: |
2015 |
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Fonte/Imprenta: |
In: SÃO PAULO SCHOOL OF ADVANCED SCIENCES ON NEGLECTED DISEASES DRUG DISCOVERY - FOCUS ON KINETOPLASTIDS, 2015, Campinas. Book of abstracts. [Campinas]: CNPEM, [2015]. |
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Páginas: |
p. 115. |
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Idioma: |
Inglês |
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Notas: |
SPSAS-ND3. |
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Conteúdo: |
During the last two decades, virtual screening (VS) has become an important tool for rational design of drugs and agrochemicals. However, despite of many successful cases VS approaches still have some limitations, especially regarding the ranking of potential ligands according to their binding affinity. In order to create models that can improve the ranking phase in VS campaigns, we propose an in silico approach to identify features that are important and essential to the molecular recognition process. |
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Palavras-Chave: |
Bioinformática; In silico approach; Virtual screening. |
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Thesaurus Nal: |
Bioinformatics. |
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Categoria do assunto: |
A Sistemas de Cultivo |
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Marc: |
LEADER 01266nam a2200193 a 4500
001 2032239
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100 1 $aBORRO, L. C.
245 $aRanking optimization in virtual screening using physical-chemical and structural descriptors of the nano-environment for protein-ligand interactions.$h[electronic resource]
260 $aIn: SÃO PAULO SCHOOL OF ADVANCED SCIENCES ON NEGLECTED DISEASES DRUG DISCOVERY - FOCUS ON KINETOPLASTIDS, 2015, Campinas. Book of abstracts. [Campinas]: CNPEM, [2015].$c2015
300 $ap. 115.
500 $aSPSAS-ND3.
520 $aDuring the last two decades, virtual screening (VS) has become an important tool for rational design of drugs and agrochemicals. However, despite of many successful cases VS approaches still have some limitations, especially regarding the ranking of potential ligands according to their binding affinity. In order to create models that can improve the ranking phase in VS campaigns, we propose an in silico approach to identify features that are important and essential to the molecular recognition process.
650 $aBioinformatics
653 $aBioinformática
653 $aIn silico approach
653 $aVirtual screening
700 1 $aNESHICH, G.
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Registro original: |
Embrapa Agricultura Digital (CNPTIA) |
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| Registros recuperados : 42 | |
| 7. |  | SANTOS, R. V. dos; VILLALTA-ROMERO, F.; STANISIC, D.; BORRO, L.; NESHICH, G.; TASIC, L. Citrus bioflavonoid, hesperetin, as inhibitor of two thrombin-like snake venom serine proteases isolated from Crotalus simus. Toxicon, v. 143, p. 36-43, Mar. 2018.| Tipo: Artigo em Periódico Indexado | Circulação/Nível: A - 2 |
| Biblioteca(s): Embrapa Agricultura Digital. |
|    |
| 8. | | FULAZ, S. F.; CABRINI, F. M.; BORRO, L.; TASIC, L.; NESHICH, G. Computational Biology tools in design of an agrochemical against Xylella fastidiosa. In: CONGRESS OF THE INTERNATIONAL UNION FOR BIOCHEMISTRY AND MOLECULAR BIOLOGY, 23.; ANNUAL MEETING OF THE BRAZILIAN SOCIETY FOR BIOCHEMISTRY AND MOLECULAR BIOLOGY, 44., 2015, Foz do Iguaçu. Biochemistry for a better world: abstracts book. [Foz do Iguaçu]: SBBq, 2015. p. 143. C.016.| Tipo: Resumo em Anais de Congresso |
| Biblioteca(s): Embrapa Agricultura Digital. |
|  |
| 10. | | MAZONI, I.; JARDINE, J. G.; BORRO, L. C.; ALVARENGA, D.; NESHICH, G. Electrostatic potential at the alpha carbon atoms along the alpha helices and beta strands. In: ANNUAL MEETING OF SBBQ, 37.; CONGRESS OF THE PAN-AMERICAN ASSOCIATION FOR BIOCHEMISTRY AND MOLECULAR BIOLOGY, 11, 2008, Águas de Lindóia. Program and index... Águas de Lindóia, Program and index... Águas de Lindóia: SBBq, 2008. Não paginado. PABMB.| Tipo: Resumo em Anais de Congresso |
| Biblioteca(s): Embrapa Agricultura Digital. |
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| 11. | | SCHULTZ, L. G.; VILLALTAROMERO, F.; BORRO, L.; JARDINE, J. G.; NESHICH, G.; TASIC, L. The host/guest interactions of the key protein for the bipolar disorder. In: ANNUAL MEETING OF THE BRAZILIAN SOCIETY FOR BIOCHEMISTRY AND MOLECULAR BIOLOGY, 45., 2016, Natal. Livro de resumos... [Natal]: Sociedade Brasileira de Bioquímica e Biologia Molecular, 2016. Não paginado. Na publicação: José Jardine.| Tipo: Resumo em Anais de Congresso |
| Biblioteca(s): Embrapa Agricultura Digital. |
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| 13. | | BORRO, L. C.; SALIM, J. A.; MAZONI, I.; YANO, I.; JARDINE, J. G.; NESHICH, G. Improving binding affinity prediction by using a rule-based model with physical-chemical and structural descriptors of the nano-environment for protein-ligand interactions. In: CONGRESS OF THE INTERNATIONAL UNION FOR BIOCHEMISTRY AND MOLECULAR BIOLOGY, 23.; ANNUAL MEETING OF THE BRAZILIAN SOCIETY FOR BIOCHEMISTRY AND MOLECULAR BIOLOGY, 44., 2015, Foz do Iguaçu. Biochemistry for a better world: abstracts book. [Foz do Iguaçu]: SBBq, 2015. p. 153. C.047.| Tipo: Resumo em Anais de Congresso |
| Biblioteca(s): Embrapa Agricultura Digital. |
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| 14. | | SALIM, J. A.; BORRO, L.; MAZONI, I.; YANO, I. H.; JARDINE, J. G.; NESHICH, G. Multiple structure single parameter: analysis of a single protein nano environment descriptor characterizing a shared loci on structurally aligned proteins. Bioinformatics, v. 32, n. 12, p. 1885-1887, 2016.| Tipo: Artigo em Periódico Indexado | Circulação/Nível: A - 1 |
| Biblioteca(s): Embrapa Agricultura Digital. |
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| 16. | | JARDINE, J. G.; MAZONI, I.; BORRO, L. C.; ALVARENGA, D.; NESHICH, G. Signature contact coordination patterns for secondary structure elements in protein structures. In: ANNUAL MEETING OF SBBQ, 37.; CONGRESS OF THE PAN-AMERICAN ASSOCIATION FOR BIOCHEMISTRY AND MOLECULAR BIOLOGY, 11, 2008, Águas de Lindóia. Program and index... Águas de Lindóia: SBBq, 2008. Não paginado. PABMB.| Tipo: Resumo em Anais de Congresso |
| Biblioteca(s): Embrapa Agricultura Digital. |
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| 17. | | MAZONI, I.; BORRO, L. C.; ALVARENGA, D.; JARDINE, J. G.; NESHICH, G. Studying structure function relationship of proteins using "remediated" PDB files. In: ANNUAL MEETING OF SBBQ, 37.; CONGRESS OF THE PAN-AMERICAN ASSOCIATION FOR BIOCHEMISTRY AND MOLECULAR BIOLOGY, 11, 2008, Águas de Lindóia. Program and index... Águas de Lindóia, Program and index... Águas de Lindóia: SBBq, 2008. Não paginado. PABMB.| Tipo: Resumo em Anais de Congresso |
| Biblioteca(s): Embrapa Agricultura Digital. |
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| 19. | | MAZONI, I.; BORRO, L. C.; JARDINE, J. G.; YANO, I. H.; SALIM, J. A.; NESHICH, G. Study of specific nanoenvironments containing [alfa]-helices in all-[alfa] and ([alfa]+[beta])+([alfa]/[beta]) proteins. Plos One, v. 13, n. 7, p. 1-25, 2018. Artigo e0200018.| Tipo: Artigo em Periódico Indexado | Circulação/Nível: A - 1 |
| Biblioteca(s): Embrapa Agricultura Digital; Embrapa Territorial. |
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| Registros recuperados : 42 | |
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| Nenhum registro encontrado para a expressão de busca informada. |
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