在线计算软件

X-Score is a "scoring function", which has its major applications to structure-based drug design studies. It computes a binding score for a given protein-ligand complex structure, and this binding score correlates to experimental binding constants well. Three individual empirical scoring functions have been implemented in this program, which are named as HPScore, HMScore, and HSScore, respectively. [user manual]

RECEPTOR_PDB_FILE:	*
LIGAND_MOL2_FILE:	*
REFERENCE_MOL2_FILE:	(optional)
COFACTOR_MOL2_FILE:	(optional)
APPLY_HPSCORE Yes	HPSCORE_CVDW
	HPSCORE_CHB
	HPSCORE_CHP
	HPSCORE_CRT
	HPSCORE_C0
APPLY_HMSCORE Yes	HMSCORE_CVDW
	HMSCORE_CHB
	HMSCORE_CHP
	HMSCORE_CRT
	HMSCORE_C0
APPLY_HSSCORE Yes	HSSCORE_CVDW
	HSSCORE_CHB
	HSSCORE_CHP
	HSSCORE_CRT
	HSSCORE_C0
APPLY_CHEMICAL_RULES Yes	MAXIMAL_MOLECULAR_WEIGHT
	MINIMAL_MOLECULAR_WEIGHT
	MAXIMAL_LOGP
	MINIMAL_LOGP
	MAXIMAL_HB_ATOM
	MINIMAL_HB_ATOM
NUMBER_OF_HITS:	top hits extract from LIGAND_MOL2_FILE
SHOW_ATOM_BIND_SCORE:	Yes

Reference: Wang, R.; Lai, L.; Wang, S. Further Development and Validation of Empirical Scoring Functions for Structure-Based Binding Affinity Prediction. J. Comput.-Aided Mol. Des. 2002, 16, 11-26. [X-Score] Wang, R.; Lu, Y.; Wang, S. Comparative Evaluation of 11 Scoring Functions for Molecular Docking. J. Med. Chem. 2003, 46, 2287-2303. Wang, R.; Wang, S. How Does Consensus Scoring Work for Virtual Library Screening? An Idealized Computer Experiment. J. Chem. Inf. Comput. Sci. 2001, 41, 1422-1426. Wang, R.; Gao, Y.; Lai, L. Calculating partition coefficient by atom-additive method. Perspectives in Drug Discovery and Design, 2000, 19, 47-66. [XlogP2]