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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]
*
*
(optional)
(optional)
HPSCORE_CHB
HPSCORE_CHP
HPSCORE_CRT
HPSCORE_C0
HMSCORE_CHB
HMSCORE_CHP
HMSCORE_CRT
HMSCORE_C0
HSSCORE_CHB
HSSCORE_CHP
HSSCORE_CRT
HSSCORE_C0
MINIMAL_MOLECULAR_WEIGHT
MAXIMAL_LOGP
MINIMAL_LOGP
MAXIMAL_HB_ATOM
MINIMAL_HB_ATOM
top hits extract from LIGAND_MOL2_FILE
Yes
  
Reference:
  1. 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]
  2. Wang, R.; Lu, Y.; Wang, S. Comparative Evaluation of 11 Scoring Functions for Molecular Docking. J. Med. Chem. 2003, 46, 2287-2303.
  3. 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.
  4. Wang, R.; Gao, Y.; Lai, L. Calculating partition coefficient by atom-additive method. Perspectives in Drug Discovery and Design, 2000, 19, 47-66. [XlogP2]

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For academic/governmental users, you may download and use X-SCORE for free under a license agreement. Please follow the instructions below to register with us and download X-SCORE. Note that you may use your username to log on our discussion forum to post questions and comments on X-SCORE.

For industrial/commercial users, a moderate license fee may apply. Please contact us directly at wangrx@mail.sioc.ac.cn.