NetSci's Science Center:
Computational Chemistry

Quantitative Structure Activity Relationships (QSAR)

Molecular Modeling and the Design of Dopamine D₂ Partial Agonists, Georgia B. McGaughey* and Richard E. Mewshaw, Wyeth-Ayerst Research Laboratories (Published May, 1998).

QuaSAR-Binary: A New Method for the Analysis of High Throughput Screening Data, Paul Labute, Chemical Computing Group (Published May, 1998).

QSAR Challenges and Opportunities: A Commentary, Eugene Coats, Amylin Pharmaceuticals (Published January, 1996).

An Introduction to QSAR and Drug Design, David Bevan, Virginia Polytechnic Institute and State University (Published January, 1996).

An Introduction to QSAR Methodology, Allen B. Richon (Network Science Corporation) and Stanley S. Young (Glaxo Wellcome Research) (Published October, 1997).

Interpretative Neural Networks for QSAR, James H. Wikel*, Ernst R. Dow, and Michael Heathman, Eli Lilly and Company (Published March, 1996).

Application to Calcium Channel Antagonists, Vellarkad N. Viswanadhan*, Geoffrey A. Mueller, Subhash C. Basak, and John N. Weinstein* (Published January, 1996).

Using Theoretical Descriptors in Quantitative Structure Activity Relationships and Linear Free Energy Relationships, George R. Famini and Leland Y. Wilson (Published January, 1996).

Adding Chemical Information to CoMFA Models with Alternative 3D QSAR Fields, Chris L. Waller (OSI Pharmaceuticals) and Glen E. Kellogg (Virginia Commonwealth University) (Published January, 1996).

CoMFA: A Field of Dreams?, Simon Semus, Astra Arcus (Published January, 1996).

APEX-3D Expert System for Drug Design, Valery Golender, Boris Vesterman, and Erich Vorpagel, Molecular Simulations Inc. (Published January, 1996).

General Interest

Mergers and Alliances Within Computational Chemistry, Allen B. Richon, Molecular Solutions, Incorporated (Published October, 1996).

A Brief History of Computational Chemistry, Allen B. Richon, Molecular Solutions, Incorporated (Published October, 1996).

Real-Time Mechanics in Molecular Modeling Mark Surles, Interactive Simulations (Published August, 1995).

When There is No Receptor Crystal Structure: Building Useful Models of Receptor Sites, D. Eric Walters, Department of Biological Chemistry, Finch University of Health Sciences/The Chicago Medical School (Published August, 1995).

An Introduction to Molecular Modeling, Allen B. Richon, Molecular Solutions, Incorporated (Published August, 1995).

MCSS and Hook, Molecular Simulations Incorporated (Published August, 1995).

Computer-Aided Chemistry Speeds Research, A Laboratory Note, Professor Alan Welch (Published December, 1995).

Molecular Surfaces

Molecular Surfaces: A Review, Michael L. Connolly (Published April, 1996).

The Scientific and Artistic Uses of Molecular Surfaces, T.J. O'Donnell (Published April, 1996).

Molecular Modeling and Simulation of Surfaces, Stephen Warde, Molecular Simulations Inc. (Published April, 1996).