Daylight Summer School 1999, June 15-17, St. John's College, Santa Fe, NM

Daylight Worksheet - PCModels/PCFilters...SHOW HINTS!

PCModels can be used from an XView interface (xvpcmodels) or from the command line (clogp and cmr). These exercises will introduce you to xvpcmodels and teach you how to generate and interpret clogp/cmr values for a test dataset.

  1. Calculate clogp and cmr value for dopamine(NCCc1ccc(O)c(O)c1) and compare with results from the last exercise using xvpcmodels.

  2. Calculate clogp and cmr values for the SAMPLE.medchem.smi dataset.

Daylight Chemical Information Systems Inc.