Subject: CCL:logP

From: [email-masked] (Dr. David N. Haney)
Date: Mon, 12 Feb 1996 12:08:09 -0800 (PST)

[email-masked] writes:

> Please tell me about programs does permit the calculation of the 
> partition coefficients octanol-water (logP) ?
> regards.

HINT is a third-party program that works in the molecular modeling
environment of Biosym's InsightII, Tripos's Sybyl or Chemical Design's
Chem-X.  HINT calculates logP using a library for proteins, nucleic acids
and certain other materials.  HINT can calculate logP of any molcule
in its "calculate mode" using rules based on the chemical fragment types,
and a translation of the fragment method of Leo and Abraham.

In addition to calculating logP, HINT calculates (1) 3-D visual maps that
aid in the 3-D understanding of hydrophobicity for small and large molecules, 
and (2) molecular interaction constants (including hydrophobic, electrostatic 
and VDW) useful for studying binding of drugs to proteins or proteins to 
proteins.

Information about HINT, publications and seminars can be found on the web at:

	http://www.i2020.net/edusoft/hint/hint.html

-- 

        **************  David N. Haney, Ph.D.    ****************
        *  Haney Associates               Phone - 619-566-1127  *
        *  12010 Medoc Ln.                                      *
        *  San Diego, CA 92131            Fax - 619-586-1481    *
	*  http://www.i2020.net/edusoft/haney/haney.html        *
        **************  Email - [email-masked]  ***************

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