Searching substructures in fragment spaces

Hans‐Christian Ehrlich1, Matthias Rarey1
1Center for Bioinformatics, University of Hamburg, 20146, Hamburg, Germany

Tóm tắt

Từ khóa


Tài liệu tham khảo

Degen J, Wegscheid-Gerlach C, Zaliani A, Rarey M: On the art of compiling and using ’drug-like’ chemical fragment spaces. ChemMedChem. 2008, 3 (10): 1503-1507. 10.1002/cmdc.200800178.

Rarey M, Stahl M: Similarity searching in large combinatorial chemistry spaces. J Comput Aided Mol Des. 2001, 15 (6): 497-520. 10.1023/A:1011144622059.

Ullmann JR: An algorithm for subgraph isomorphism. J Assoc Comput Mach. 1976, 23: 31-42.

Cordella LP, Foggia P, Sansone C, Vento M: A (sub)graph isomorphism algorithm for matching large graphs. IEEE T-PAMI. 2004, 26 (10): 1367-1372.

Schomburg K, Ehrlich H-C, Stierand K, Rarey M: From structure diagrams to visual chemical patterns. J Chem Inf Model. 2010,