Subject: PD3 Series on Hydrophobicity and Solvation

From: "Martin,Yvonne" <[email-masked]>
Date: Sun, 2 Apr 2000 14:19:21 -0500

>From the preface: &Our intention, in editing a series of issues of
Perspectives in Drug Discovery and Design on the topic of including solvation
in the prediction of binding affinity, is to bring together a broad spectrum
of expertise into a frank and direct treatise on the state of present day
understanding of the desolvation phenomena as they relate to drug discovery.
Every contribution is designed to be accessible to the broad range of
scientists interested in the application of computers to problems in drug
discovery. We expect to challenge each sub-discipline of computational drug
discovery with new information and viewpoints and hope that this leads to
progress in this challenging problem.8 The following are the titles in the
first three volumes in this series:

Volume 17, 1999
Yvonne C. Martin and Robert S. DeWitte, editors

Corwin Hansch and Albert Leo:  On the Role of Hydrophobic Effects in
Mechanistic QSAR
Frank Eisenhaber:  Hydrophobic Regions on Protein Surfaces
Dudley Williams and Ben Bardsley: The Hydrophobic Effect and Cooperativity
Paul Ruelle: Towards a Comprehensive Non-Ergodic Treatment of H-bonds and
Hydrophobicity in Real Solutions: The Mobile Order and Disorder (MOD) Theory
Greg Hura, Jon Sorenson, Robert Glaeser, and Teresa Head-Gordon: Solution
X-ray Scattering as a Probe of Hydration-Dependent Structuring of Aqueous
Solutions

Volume 18, 2000
Yvonne C. Martin and Robert S. DeWitte, editors
Raimund Mannhold and Roelof  Rekker: The Hydrophobic Fragmental Constant
Approach for Calculating Log P in Octanol / Water and Aliphatic Hydrocarbon /
Water Systems
Albert Leo and David Hoekman : Calculating logP with No Missing Fragments
Christian Laurence and Michel Berthelot : Observations on the Strength of
Hydrogen Bonding
Paul Ruelle, America Farina-Cuendet and Ulrich Kesselring : Solvation versus
Solvophobicity in the Dissolution of Hydroxysteroids:  An Analysis from the
Mobile Order and Disorder (MOD) Theory
Irina Massova and Peter A. Kollman: Combined Molecular Mechanical and
Continuum Solvent Approach (MM-PBSA/GBSA) to Predict Ligand Binding

Volume 19, 2000
Yvonne C. Martin, editor

Ulf Norinder and Thomas Osterberg : The Applicability of Computational
Chemistry in the Evaluation and Prediction of Drug Transport Properties
Peter Buchwald: Modeling Liquid Properties, Solvation, and Hydrophobicity:  A
Molecular Size-Based Perspective
Renxiao Wang, Ying Gao, and Luhua Lai: Calculating Partition Coefficient by
Atom-Additive Method
William M. Meylan and Philip H. Howard: Estimating logP with Atom/Fragments
and Water Solubility with logP
Vellarkad N. Viswanadhan, Arup K. Ghose, and John J. Wendoloski: Estimating
Aqueous Solvation and Lipophilicity of Small Organic Molecules:  A
Comparative Overview of Atom/Group Contribution Methods
Alanas A. Petrauskas and Eduard A. Dolovanov: ACD/LogP Method Description
James Devillers: EVA/PLS versus Autocorrelation/Neural Network Estimation of
Partition Coefficients
Roustem D. Saiakhov, Liliana R. Stefan and Gilles Klopman: Multiple
Computer-Automated Structure Evaluation Model of the Plasma Protein-Bidning
Affinity of Diverse Drugs
Stefan Balaz: Lipophilicity in Trans-bilayer Transport and Subcellular
Pharmacokinetics
Bernard Testa, Patrizia Crivori, Marianne Reist, and Peirre-Alain Carrupt:
The Influence of Lipophilicity on the Pharmacokinetic Behavior of Drugs:
Concepts and Examples

PD3 is published by Kluwer Academic Publishers as a companion volume to
Journal of Computer-Aided Molecular Design
P.O. Box 17, 3300 AA Dordrecht, the Netherlands
Phone: (+31) 78 639 23 92 Fax: (+31) 78 639 22 54
http://www.wkap.nl/journalhome.htm/0928-2866

Yvonne C. Martin
D-47E, AP10/2
100 Abbott Park Rd
Abbott Park IL 60064-6100
[email-masked]