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Discovery Studio 1.6, ToxShield Suite 2.0, Bioclipse 1.0, HIC-Up, ArboDraw

Accelrys has begun shipping Discovery Studio 1.6, which includes additional functionality in the areas of structure-based design, protein modeling, simulations, analysis, and visualization. Discovery Studio 1.6 is fully integrated with Pipeline Pilot, the pipelining software package developed by Accelrys’ SciTegic subsidiary. The new release also includes a CHARMm-based docking refinement algorithm, the ability to save and re-use force field files, new functionality for automated homology model generation, and a “rich graphical interface” to GOLD, a genetic algorithm-based docking program from Cambridge Crystallographic Data Center.

Gene Logic has released ToxShield Suite 2.0, a new version of its web-enabled software for assessing and rank-ordering drug candidate compounds based on potential toxicity. The upgrade adds a rat heart predictive model to the existing rat liver predictive model, as well as updated information on the rat liver model system, which now includes data on more than 100 compounds. 

Bioclipse 1.0, a Java-based visual platform for cheminformatics and bioinformatics based on the Eclipse platform, is available here. Features include import and export in various file formats, visual editing of molecular 2D-structures, 3D visualization of molecules and proteins, editing and visualization of sequences and features, scripting of 3D visualizations with syntax highlighting and content assistance, a PDB editor with syntax highlighting, a CMLRSS viewer for downloading chemical content published on the web using RSS feeds, and a hierarchical view of molecular and macromolecular substructures and calculation of chemical properties.

An updated version of HIC-Up (the hetero-compound information center, Uppsala) is available here. It includes information on 6,613 hetero-entities.

ArboDraw, a program for creating and saving images of phylogenetic trees, is available from the FoxChaseCancerCenter here. The program is available for Windows, and is free to both commercial and academic users.

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The Scan

US Booster Eligibility Decision

The US CDC director recommends that people at high risk of developing COVID-19 due to their jobs also be eligible for COVID-19 boosters, in addition to those 65 years old and older or with underlying medical conditions.

Arizona Bill Before Judge

The Arizona Daily Star reports that a judge is weighing whether a new Arizona law restricting abortion due to genetic conditions is a ban or a restriction.

Additional Genes

Wales is rolling out new genetic testing service for cancer patients, according to BBC News.

Science Papers Examine State of Human Genomic Research, Single-Cell Protein Quantification

In Science this week: a number of editorials and policy reports discuss advances in human genomic research, and more.