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#                            XTOOL/SCORE                             # 
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FUNCTION	SCORE
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### set up input and output files ------------------------------------
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#
RECEPTOR_PDB_FILE    ./1ppc_protein.pdb
REFERENCE_MOL2_FILE  ./1ppc_ligand.mol2 
#COFACTOR_MOL2_FILE  none 
LIGAND_MOL2_FILE     ./conformers.mol2
#
OUTPUT_TABLE_FILE    ./xscore.table
OUTPUT_LOG_FILE      ./xscore.log
###
### how many top hits to extract from the LIGAND_MOL2_FILE?
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NUMBER_OF_HITS       5 
HITS_DIRECTORY       ./hits.mdb 
###
### want to include atomic binding scores in the resulting Mol2 files?
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SHOW_ATOM_BIND_SCORE	YES		[YES/NO]
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### set up scoring functions -----------------------------------------
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APPLY_HPSCORE         YES             	[YES/NO]
	HPSCORE_CVDW  0.004 
	HPSCORE_CHB   0.053
	HPSCORE_CHP   0.011
	HPSCORE_CRT  -0.061
	HPSCORE_C0    3.448
APPLY_HMSCORE         YES             	[YES/NO]
	HMSCORE_CVDW  0.004
	HMSCORE_CHB   0.094
	HMSCORE_CHM   0.394
	HMSCORE_CRT  -0.099
	HMSCORE_C0    3.585
APPLY_HSSCORE         YES 	  	[YES/NO]
	HSSCORE_CVDW  0.004
	HSSCORE_CHB   0.069
	HSSCORE_CHS   0.004
	HSSCORE_CRT  -0.092
	HSSCORE_C0    3.349
###
### set up chemical rules for pre-screening ligand molecules ---------
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APPLY_CHEMICAL_RULES    NO            [YES/NO]	
	MAXIMAL_MOLECULAR_WEIGHT      600.0
	MINIMAL_MOLECULAR_WEIGHT      200.0
	MAXIMAL_LOGP                  6.00
	MINIMAL_LOGP                  1.00
	MAXIMAL_HB_ATOM               8 
	MINIMAL_HB_ATOM               2 
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