Chemical Computing Group Inc. has just released the latest edition of its web site The Journal of the Chemical Computing Group (JCCG)

Next to last edition contains features on:

• Overview of Molecular Operating Environment (MOE) Version 1999.05: A review of the latest release of MOE.
• Numeric solution of the Non-Linear Poisson-Boltzmann Equation: A MOE application appearing in the latest release (1999.05) that solves the non-linear Poisson-Boltzmann equation. The results of computational experiments show the method to be accurate and efficient.
• Flexible Alignment of Small Molecules: Presentation of a method for flexibly aligning a collection of small molecules. The results of several computational experiments suggest the method's utility for the elucidation of pharmacophores and comparative field analysis.
• In addition to the above features you will also find the following departments:
  • About CCG: a brief history of Chemical Computing Group;
  • Products: a listing of CCG applications;
  • Support & Training: information on our customer support and training;
  • In the News: CCG press releases;
  • Where We Will Be: Scientific Conferences, meetings and seminars where CCG will be speaking and/or exhibiting;
  • Past JCCG Features: a collection of past JCCG features;
  • Japan: information on our Japanese distribtion.

Our new edition contains features on:

• 3D Bioinformatics & Comparative Modeling in MOE: Overiew of the MOE protien tools and presentation of CASP results;
• Molecular Databases and MOE: Introduction to MOE's molecular database, Database Viewer and sundry database tools and applications;
• MOE 1999.05: Facts & Features: Rundown of the newest features in MOE;

This issue we are happy to have a "Guest Feature" by Dr. Jeff Madura of Duquesne University entitled: "Experiences Using MOE in Academia: Five different areas in which MOE is used to further research and education.

2 Apr 2001

New Edition of JCCG included are articles on:

1. Protein Structure and Family Data in MOE 2001.01: The contents of the MOE structural family database are summarized, and compared to the protein families and superfamilies in the SCOP. The new capabilities of MOE's PDB reader are also summarized.
2. Locating Binding Sites in Protein Structures: A methodology is presented for locating candidate active sites in protein structures. The method is based upon alpha shape analysis of 3D protein coordinates.
3. Probabilistic Receptor Potentials: A methodology is presented for determining the preferred locations of ligand atoms when given the 3D coordinates of a receptor. The approach is based upon fitting experimental data with analytical probability distributions.