MUG '00 -- 14th Daylight User Group Meeting -- 22-25 Feb 2000

CLOGP with no missing fragments

Al Leo


Ideally a program to calculate a hydrophobic parameter from structure should be:

  1. comprehensive -- no (or very few) 'missing fragments'
  2. fast, to handle databases of millions of compounds
  3. informative -- gives more than a number from a black box

Characteristics (1) and (2) are vital for similarity/diversity studies on the large 'real' and 'virtual' databases resulting from combinatorial chemistry. When (3) is desired, more time is required as well as a close interaction with molecular mechanics calculations.


Daylight Chemical Information Systems, Inc.