Química Nova | |
Sobre o uso de métodos quimiométricos em química combinatória | |
Andrei Leitão1  Carlos A. Montanari1  Claudio L. Donnici1  | |
[1] ,Universidade Federal de Minas Gerais ICEx Departamento de Química | |
关键词: combinatorial chemistry; chemical diversity; QSPR-SIMCA; | |
DOI : 10.1590/S0100-40422000000200007 | |
来源: SciELO | |
【 摘 要 】
Combinatorial chemistry has emerged as a tool to circumvent a major problem of pharmaceutical industries to discover new lead compounds. A rapid and massive evaluation of a myriad of newly synthesised compounds can be carried out. Combinatorial synthesis leads to high throughput screening en masse towards another myriad of biological targets. The design of a set of compounds based upon combinatorial chemistry may be envisaged by using of QSPR-SIMCA and QSAR-SIMCA as tools for classification purposes. This work deals with the definition and establishment of a spanned substituent space (SSS) that reduces the analogue numbers with no exclusion of global content. The chemical diversity may be set properly within a specified pharmacological field. This allows a better use of its potentiality without loosing information.
【 授权许可】
CC BY-NC
All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License
【 预 览 】
Files | Size | Format | View |
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RO202005130060711ZK.pdf | 74KB | download |