AllChem: generating and searching 10(20) synthetically accessible structures.
AllChem is a system that is intended to make practical the generation and searching of an unprecedentedly vast number ( approximately 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.
Cramer
Richard D
RD
Tripos Inc., 1699 South Hanley Road, St. Louis, MO 63144, USA. cramer@tripos.com
Soltanshahi
Farhad
F
Jilek
Robert
R
Campbell
Brian
B
D002616:Chemical Engineering; D015195:Drug Design; D015394:Molecular Structure; D012984:Software