title: An in silico evaluation of the ADMET profile of the StreptomeDB database.
abstract: BACKGROUND
  Computer-aided drug design (CADD) often involves virtual screening (VS) of large compound datasets and the availability of such is vital for drug discovery protocols. This paper presents an assessment of the "drug-likeness" and pharmacokinetic profile of > 2,400 compounds of natural origin, currently available in the recently published StreptomeDB database.
  
  
  METHODS
  The evaluation of "drug-likeness" was performed on the basis of Lipinski's "Rule of Five", while 46 computed physicochemical properties or molecular descriptors were used to predict the absorption, distribution, metabolism, elimination and toxicity (ADMET) of the compounds.
  
  
  RESULTS
  This survey demonstrated that, of the computed molecular descriptors, about 28% of the compounds within the StreptomeDB database were compliant, having properties which fell within the range of ADMET properties of 95% of currently known drugs, while about 44% of the compounds had ≤ 2 violations. Moreover, about 50% of the compounds within the corresponding "drug-like" subset showed compliance, while >83% of the "drug-like" compounds had ≤ 2 violations.
  
  
  CONCLUSIONS
  In addition to the previously verified range of measured biological activities, the compounds in the StreptomeDB database show interesting DMPK profiles and hence could represent an important starting point for hit/lead discovery from natural sources. The generated data are available and could be highly useful for natural product lead generation programs.
authors: CEPAMOQ, Faculty of Science, University of Douala, P.O. Box 8580, Douala, Cameroon ; Department of Pharmaceutical Sciences, Martin-Luther University of Halle-Wittenberg, Wolfgang-Langenbeck Str. 4, 06120 Halle (Saale), Germany ; CEPAMOQ, Faculty of Science, University of Douala, P.O. Box 8580, Douala, Cameroon.
authors: Fidele
authors: F
authors: Ntie-Kang
keywords: 3D structures; Streptomyces; Database; In silico; Natural products; Virtual screening
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