2018年系统和网络药理学原理、方法及应用研讨班(第6期)即将开课!
TcmSP
Highlights

Systems pharmacology, an emerging discipline focused on identifying drug targets and exploring the underlying mechanisms of action of drugs, aims to develop formal mathematical and computational models that incorporate data at several temporal and spatial scales; These models will focus on interactions among multiple elements (biomolecules, cells, tissues etc.) as a means to understand and predict therapeutic and toxic effects of drugs. In our database, we are focusing on but not limit to:

  • Working on a manually curated database of 12144 herbal compounds and 837 associated diseases;

  • Evaluating the ADME parameters: half-life (HL), oral bioavailability (OB), drug-likeness (DL), Caco-2 permeability (Caco-2), blood-brain barrier (BBB) and ALogP for all the natural compounds;

  • Evaluating physicochemical parameters: hydrogen bond donor (Hdon), hydrogen bond acceptor (Hacc), molecular weight (MW), fractional negative accessible surface area (FASA-), Topological Polar Surface Area (TPSA), number of rotatable bonds (RBN);

  • Identifying 3311 potential drug targets;

  • Predicting the modes of action (stimulate / inhibit) for each active compound;

  • Establishing multiple networks between drugs and targets, and between targets and associated diseases.

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