Polinsky A
Alanex Corporation, Subsidiary of Agouron Pharmaceuticals Inc, San Diego, CA 92121, USA.
Curr Opin Drug Discov Devel. 1999 May;2(3):197-203.
New developments in cheminformatics are reviewed in the perspective of combinatorial chemistry and drug discovery. One of the most important trends is the realization that the ability to generate compounds in large numbers may not, in isolation, be helpful. It is more important to enrich combinatorial libraries with compounds which, if found to be active, can be quickly developed into viable drug candidates. Library design tools are being created that incorporate an accumulated medicinal chemistry experience necessary to produce compounds with desirable pharmacological properties. The development of methods to ensure chemical accessibility of designed libraries has also become important because of the need to integrate all steps of library generation, from design to synthesis, into one automated high-throughput process.
从组合化学和药物发现的角度对化学信息学的新进展进行了综述。最重要的趋势之一是认识到，孤立地大量生成化合物的能力可能并无帮助。更重要的是用那些如果被发现具有活性就能迅速开发成可行药物候选物的化合物来丰富组合文库。正在创建的文库设计工具纳入了积累的药物化学经验，以制备具有理想药理性质的化合物。由于需要将文库生成从设计到合成的所有步骤整合到一个自动化高通量过程中，确保设计文库化学可及性的方法的开发也变得很重要。
