Linked Life Data

20297844

Source:http://linkedlifedata.com/resource/pubmed/id/20297844

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
4
pubmed:dateCreated
2010-4-26
pubmed:abstractText
A database of 7.9 million compounds commercially available from 29 suppliers in 2008-2009 was assembled and analyzed. 5.2 million structures of this database were identified to be unique and were subjected to an assessment of physical and biological properties and estimation of molecular diversity. The rules of Lipinski and Veber were applied to the molecular weight, the calculated water/n-octanol partition coefficients (Clog P), the calculated aqueous solubility (log S), the numbers of hydrogen-bond donors and acceptors, and the calculated Caco-2 membrane permeability to identify the drug-like compounds, whereas the toxicity/reactivity filters were used to remove the structures with biologically undesired functional groups. This filtering resulted in 2.0 million (39%) structures perfectly suitable for high-throughput screening of biological activity. Modified filters applied to identify lead-like structures revealed that 16% of the unique compounds could be potential leads. Assessment of the biological activities, the analysis of diversity, and the sizes of exclusive sets of compounds are presented.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Apr
pubmed:issn
1549-960X
pubmed:author
pubmed:issnType
Electronic
pubmed:day
26
pubmed:volume
50
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
470-9
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
Drug- and lead-likeness, target class, and molecular diversity analysis of 7.9 million commercially available organic compounds provided by 29 suppliers.
pubmed:affiliation
ChemBioCenter, National Taras Shevchenko University, 62, Volodymyrska Street, Kiev, Ukraine.
pubmed:publicationType
Journal Article