CCL: More about STERIMOL parameters
- From: "Jinsong Zhao"
- Subject: CCL: More about STERIMOL parameters
- Date: Sun, 28 Oct 2007 09:34:40 -0400
Sent to CCL by: "Jinsong Zhao" [jszhao__mail.hzau.edu.cn]
Recently, I read the paper about STERIMOL parameters in drug design*. And
fortunately, I get the STERIMOL program written by W. Hoogenstraaten, and ported
to PC by Stephen B. Bowlus.
I have read the rules of molecule notation carefully, which is kindly provided
by Stephen B. Bowlus. However, I also can not get the same results published by
A. Verloop et al. for substituent CH2CH3, though I think the input card
HC(H,H)C(H,H,H)* is correct. Therefore, I think there must be something wrong in
my input file, otherwise, the results published may be wrong.
So I hop to get help from you, if you would like to give me one or more examples
on how to prepare the input file for STERIMOL program, or help me to contact the
author of the paper published in 1976 (I can not find their recent address).
*Verloop, A., Hoogenstraaten, W. and Tipker, J. Development and applications of
new steric substituent parameters in drug design. In: Ariens, E. J. (Editor)
Drug design. 1976, Vol. 7. 165-207. New York: Academic Press.
Thank you very much for your attention on this topic, and look forward to your
Dr. Jinsong Zhao
College of Resources and Environment
Huazhong Agricultural University
No.1 Shizishan Road, Wuhan 430070