Subject: logP

From: Jauoad El Bahraoui <[email-masked]>
Date: Mon, 12 Feb 1996 14:55:44 +0000 (WET)

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

---

From: "Wayne Huang" <[email-masked]>
Date: Mon, 12 Feb 1996 11:42:39 -0800

On Feb 12,  2:55pm, Jauoad El Bahraoui wrote:
> Subject: CCL:logP

Spartan's QSAR module has the molecular descriptor which allows calculation
of a wide range of molecular properties such as Electronegativity, Hardness,
Estimated Polarizability, Molecular Volume/Area, Ovality, logP etc. There are
three methods available within the program to obtain logP: Ghost-Crippen,
Villar-AM1 and Dixon/Leonard/Hehre (in-house). Check Spartan Web Page
http://www.wavefun.com for further info.

--Wayne

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---

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

> partition coefficients octanol-water (logP) ?

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

-- 

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