A Network-Based Multi-Target Computational Estimation Scheme for Anticoagulant Activities of Compounds

Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing, People's Republic of China.
PLoS ONE (Impact Factor: 3.23). 03/2011; 6(3):e14774. DOI: 10.1371/journal.pone.0014774
Source: PubMed


Traditional virtual screening method pays more attention on predicted binding affinity between drug molecule and target related to a certain disease instead of phenotypic data of drug molecule against disease system, as is often less effective on discovery of the drug which is used to treat many types of complex diseases. Virtual screening against a complex disease by general network estimation has become feasible with the development of network biology and system biology. More effective methods of computational estimation for the whole efficacy of a compound in a complex disease system are needed, given the distinct weightiness of the different target in a biological process and the standpoint that partial inhibition of several targets can be more efficient than the complete inhibition of a single target.

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