Sobre o uso de métodos quimiométricos em química combinatória

Química Nova

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   
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