The classification trees arise from the stochastic generation of training sets, which in turn are used to estimate probability factors of test molecules to be drug-like compounds. Molecules were represented by Topological Quantum Similarity Indices and their Graph Theoretical counterparts. The contribution...
Structural Characterization of Drug-like Compounds by Ion Mobility Mass Spectrometry: Comparison of Theoretical and Experimentally Derived Nitrogen Collisi... Kim, Structural Characterization of Drug-like Compounds by Ion Mobility Mass Spectrometry: Comparison of Theoretical and Experimentally Derived Nitrogen ...
For 7 of the 20 compounds, it was possible to obtain crystal structures of the complexes bound to N-HSP90 with loop-in (1,6) and helical (8,14,16,18, and20) conformations of the α3-helix region (loop- and helix-binders, respectively; Supplementary Table1). All ligands occupy the ...
Drug-like compounds Drug-likeness is another term that is used in various ways, often to describe the possession of physicochemical properties that are typical of orally absorbed small-molecule drugs. Lipinski's rule of five (Ro5) is one common metric; if no more than one of the following ...
The result: "We’re bonding to our refrigerators. " Other scientists doubt these drug-like compounds have enough force to make the foods addictive. But no one denies that fat and sugar exert a strong appeal. The brain is designed to reward eating and other behaviors that promote survival. ...
Selection criteria for drug-like compounds into drugs often due to unfavorable pharmacokinetic parameters has sparked a renewed interest in understanding more clearly what makes a compound drug-like. ... I Muegge - 《Medicinal Research Reviews》 被引量: 451发表: 2003年 TCMSP: a database of ...
Drug-like Properties豆瓣评分:0.0 简介:Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become
The ability to predict the pharmalogical properties of compounds, or lack of pharmalogical properties for cosmetic use, based on their structure is important. There are specific rules that apply to predict activity. Drug-likeness1is a qualitative concept used in drug design for how druglike a su...
With this variety of tools, it now appears possible to design libraries that are enriched in compounds which have desirable or 'drug-like' properties. Verifying the robustness of these methods, and extending them, will form the basis of research in this field during the next few years. 展开 ...
Selection criteria for drug-like compounds. Med. Res. Rev. 23, 302–321 (2003). CAS PubMed Google Scholar Wunberg, T. et al. Improving the hit-to-lead process: data-driven assessment of drug-like and lead-like screening hits. Drug Discov. Today 11, 175–180 (2006). CAS PubMed ...