Simplified Molecular Input Line Entry Specification

Known as: SMILES, Simplified Molecular Input Line Entry System (SMILES) 
Specification for unambiguously describing the structure of chemical molecules using short ASCII strings. SMILES strings can be imported by most… (More)
National Institutes of Health

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Highly Cited
2011
Highly Cited
2011
BACKGROUND A frequent problem in computational modeling is the interconversion of chemical structures between different formats… (More)
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Highly Cited
2008
Highly Cited
2008
Genomic data allow the large-scale manual or semi-automated assembly of metabolic network reconstructions, which provide highly… (More)
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Highly Cited
2005
Highly Cited
2005
A critical barrier to entry into structure-based virtual screening is the lack of a suitable, easy to access database of… (More)
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Highly Cited
2004
Highly Cited
2004
One of the most important aspects of macromolecular structure refinement is the use of prior chemical knowledge. Bond lengths… (More)
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Highly Cited
2003
Highly Cited
2003
The Chemistry Development Kit (CDK) is a freely available open-source Java library for Structural Chemo- and Bioinformatics. Its… (More)
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Highly Cited
2000
Highly Cited
2000
This paper shows that reciprocity has powerful implications for many economic domains. It is an important determinant in the… (More)
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Highly Cited
2000
Highly Cited
2000
Molecular polar surface area (PSA), i.e., surface belonging to polar atoms, is a descriptor that was shown to correlate well with… (More)
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Highly Cited
1993
Highly Cited
1993
Ekman and Friesen (1982) predicted that smiles that express enjoyment would be marked by smoother zygomatic major actions of more… (More)
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Highly Cited
1989
Highly Cited
1989
Modeling Modeling is not merely a process of behavioral mimicry. Highly functional patterns of behavior, which constitute the… (More)
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