process.index

药物开发中的基于结构的从头设计代码

#
# input files 
#
LIGAND_COLLECTION_FILE			ligands.lig
#
# chemical rules
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MAXIMAL_MOLECULAR_WEIGHT		600
MINIMAL_MOLECULAR_WEIGHT		300
MAXIMAL_LOGP				6.00
MINIMAL_LOGP				3.00
MAXIMAL_PKD				10.00
MINIMAL_PKD				5.00
#
# similarity threshhold
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SIMILARITY_CUTOFF			0.90	
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# output files 
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NUMBER_OF_OUTPUT_MOLECULES		200
OUTPUT_DIRECTORY			results.mdb/
#