QSPR Links

Research Groups

Research Group on Chemometrics, University of Milan

Study Group on QSPR, Technical University Vienna

Jurs Group, Pennsylvania State University

Katritzky Group, University of Florida

Researchers

Alan Katritzky
Peter Jurs
Lowell Hall

Victor Lobanov

Paul Huibers

Laszlo Prokai, University of Florida

Wolfgang H.B. Sauer

Igor Baskin

Philippe Camelio

Toomas Tamm

Software

CODESSA - Semichem

DASGroup: Home

DASGroup: QSPR Polymer

Alchemy 2000 - scivision

Alchemy 2000 - tripos

ADAPT

TOPKAT - tripos

TOPKAT - health designs, inc.

HDisq

TOPIX - A Program to Calculate Structural Descriptors

Molconn-z

MOZYME

MOPAC 93

Molecular Analysis Pro

UMSI Software: Category: Molecular Modeling

Project MOPAC - software

Project MOPAC - Other Interesting Sites

Publications

• C&E News, May 12, 1997 - Computational Chemistry Impact - New developments in underlying software propel technology into activities spanning discovery cycle
• The Scientist, May 13, 1996 - User-Friendly Software Makes Molecular Modeling A Virtual Reality
• Prediction of Physical Properties, Transport, and Degradation for Environmental Fate and Exposure Assessments
• Estimation of the Soil Sorption Coefficient (KOC) by Quantitative Structure-property Relationships
• Prediction of Critical Micelle Concentration Using a Quantitative Structure-Property Relationship Approach. 1. Nonionic Surfactants
• Prediction of Critical Micelle Concentration Using a Quantitative Structure-Property Relationship Approach. 2. Anionic Surfactants
• Inverse problem in QSAR/QSPR [quantitative structure-property] studies for the case of topological indexes characterizing molecular shape (Kier indexes)
• Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices)

Molconn-Z Publication List

Scientific Publications of Dr. IGOR BASKIN

QSPR References

Bibliography on the use of neural networks in structure-activity (structure-property) studies

Journals

Journal of Chemical Information and Computer Sciences

Journal of Computer-Aided Molecular Design - electronic edition

Journal of Molecular Modeling

Journal of the Chemical Computing Group

SAR and QSAR in Environmental Research

Misc.

Overview of Some Recent Work in QSAR / QSPR - a lecture by Alan Katritzky

The QSAR and Modelling Society

Calculation of log P Values: A Current Overview

10th Anniversary (7th) Conference on Mathematical Chemistry and the 3rd Girona Seminar on Molecular Similarity

Organic Chemistry in the Computer Age: Ongoing Research into Properties, Reactions and Mechanisms

COMP Program at Spring 1996 ACS Meeting

CCL: Summary: Topological indices and active sites

summary for my recent question on software for topological indices

searchable archives - QSAR database