link.index

药物开发中的基于结构的从头设计代码

#
# input files 
#
SEED_LIGAND_FILE			../example/1dwd_link.mol2
POCKET_ATOM_FILE			../example/1dwd_pocket.txt	
POCKET_GRID_FILE			../example/1dwd_grid.txt
#
# force field directory
#
PARAMETER_DIRECTORY             	../parameter/
#
# fragment libraries
#
BUILDING_BLOCK_LIBRARY			../fragment.mdb/
FORBIDDEN_STRUCTURE_LIBRARY		../forbidden.mdb/
TOXIC_STRUCTURE_LIBRARY			../toxicity.mdb/
#
# structural building up parameters
#
GROWING_PROBABILITY			1.00
LINKING_PROBABILITY			1.00
MUTATION_PROBABILITY			0.50
#
# chemical viability rules 
#
APPLY_CHEMICAL_RULES			YES
APPLY_FORBIDDEN_STRUCTURE_CHECK		YES	
APPLY_TOXIC_STRUCTURE_CHECK		YES	
MAXIMAL_MOLECULAR_WEIGHT		600
MINIMAL_MOLECULAR_WEIGHT		300
MAXIMAL_LOGP				6.00
MINIMAL_LOGP				3.00
MAXIMAL_HB_DONOR_ATOM			6
MINIMAL_HB_DONOR_ATOM			2	
MAXIMAL_HB_ACCEPTOR_ATOM		6
MINIMAL_HB_ACCEPTOR_ATOM		2	
MAXIMAL_PKD				10.00
MINIMAL_PKD				5.00
#
# genetic algorithm parameters 
#
NUMBER_OF_GENERATION			30000
NUMBER_OF_POPULATION			1000
#
# output files 
#
POPULATION_RECORD_FILE			population.lig
LIGAND_COLLECTION_FILE			ligands.lig
#
#