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User's Manual
ClogP
Manual
CMR Manual
PCModels
ClogP and CMR
PCModels is a Daylight software module providing access
to two chemical models: CLOGP (hydrophobicity partition coefficient) and
CMR (molar refractivity). These models are developed and supported by
BioByte, Inc. of Claremont, CA. Daylight has worked with BioByte to
offer PCModels in its current form: a convenient user-interface
compatible with Daylight's other software.
Since its ground-breaking inception in the early 80's, ClogP has
set the 'gold standard' for the precision of its logP octanol/water
estimates, but users have often been troubled by the 'missing fragment'
messages that arise for fragments not yet measured. However, with the
release of ClogP 4.0, all fragment values can now be estimated. Just
as important, ClogP also estimates interaction parameters for these
new fragments. ClogP bases its estimation of these interactions on
the well-accepted principles defined by Hammett and are based on
established chemical interactions, not statistics.
Highlights
- Input to PCModels can be by individual SMILESTM,
SMILESTM file, or by GRINS, a graphical molecular editor
- Structural depiction and a complete on-line help
facility are also included.