AllChem:: generating and searching 1020synthetically accessible structures

被引:45
作者
Cramer, Richard D. [1 ]
Soltanshahi, Farhad [1 ]
Jilek, Robert [1 ]
Campbell, Brian [1 ]
机构
[1] Tripos Inc, St Louis, MO 63144 USA
关键词
AllChem; CAOS; ChemSpace; Gensyn; topomer;
D O I
10.1007/s10822-006-9093-8
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
AllChem is a system that is intended to make practical the generation and searching of an unprecedentedly vast number (similar to 10(20)) of synthetically accessible and medicinally relevant structures. Also, by providing possible synthetic routes to a structure along with its design rationale, AllChem encourages simultaneous consideration of both costs and benefits during each lead discovery and optimization decision, thereby promising to be effective with synthetic chemists among its primary users. AllChem is still under intensive development so the following initial description necessarily has more the character of an interim progress report than of a finished research publication.
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页码:341 / 350
页数:10
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