Template-based combinatorial enumeration of virtual compound libraries for lipids

Table 3 Command line format along with some relevant statistics for enumerating virtual compound libraries of lipids corresponding to various lipid categories

Lipid category	Command¹	Library size²	Speed³	Enumeration time⁴
Glycerolipids (GL)	GLStrGen.pl “(//)”	971,268	181.6	1 h 29 m 10s
Glycerophospholipids (SP)	GPStrGen.pl “(/*)”	211,615	213.2	16 m 33 s
Cardiolipins (CL)	CLStrGen.pl “(1'-[/],3'-[/*])”	88,584,132	129.3	190 h 18 m 36 s
	⁵CLStrGen.pl "CL(1'-[* > 17 < 21:/ > 17 < 21:],3'-[ > 17 < 21:/ > 17 < 21:*])"	3,652,813	135.9	7 h 28 m 12 s
Sphingolipids (SP)	SPStrGen.pl” (/*)”	20,720	225.3	1 m 32 s

¹Command line format for the combinatorial enumeration of virtual compound library of lipids for various lipid categories and generation of a SD file containing structures data along with additional ontological data such as abbreviation, systematic name, lipid category, main class, sub class, etc. ²Total number of lipid structures generated for virtual library in SD file. ³Average number of lipid structures generated per second. ⁴Time taken by the command line script to enumerate all possible lipid structures for each lipid category. Timing benchmarks were performed on a dual Intel^R Core^TM CPU 6700 (2.6 GHz) PC running Windows 7 Enterprise Service Pack 1 with 2.00 GB of RAM using single CPU per command line script. ⁵Cardiolipins command line format for generation of virtual compound library containing sn chains of lengths > 17 and < 21, representing a subset of the complete virtual library generated by CL command shown in preceding row.

ISSN: 1758-2946