An updated VolSurf+ package is immediately available for download. Several minor problems were found and fixed, so it is a recommended upgrade for all users.

Get it from the project page.

We are proud to announce the immediate availability of the next major release of our pKa modelling software, MoKa 1.1, featuring:

• New and improved pKa prediction models
• Improved tautomers enumeration code, with abundance estimation
• LogP and LogD calculation including:
  • LogD calculation with user defined LogP values
  • LogP calculation with user defined LogD value
• Improved 2D structure layout
• Interactive 2D structure editing
• Rename structures by SD attribute
• Improved mol2 parsing

Improved robustness, ease of use, and integration with Accelrys' Pipeline Pilot complete the feature set.

Download MoKa now!

Use predictive ADME more effectively in lead identification and optimization. Calculate over 100 GRID-based ADME relevant descriptors to prioritize hits, create and explore models, and interactively optimize compounds in ADME space using created or provided libraries.

VolSurf+ is a completely re-architected solution based on the popular VolSurf 4, with improved usability and data handling, as well as new descriptors and analyses.

Multi-platform support enables computational and medicinal chemists to work together more effectively, and three task-based interfaces are now provided to help support this: VolSurf+ Selector enables the virtual screening of compounds using ADME relevant descriptors, VolSurf+ Modeller enables the detailed modelling of physicochemical properties through a range of statistical analyses and graphs, and VolSurf+ Designer allows the interactive design of compounds with simultaneous projection in multiple models.

Optimize metabolic stability earlier in lead optimization in tandem with potency and selectivity. Find alternative modification sites to reduce the risk of creating toxic CYP inhibitors. Predict metabolite profiles to speed up experimental analysis.

Using GRID Molecular Interaction Fields for spatial recognition, alongside chemical reactivity and reaction mechanism propensity, MetaSite is training-set independent leading to robust predictivity (about 85% accuracy).

MetaSite is the only software generated using data from the human CYP consortium initiative led by Molecular Discovery.

Seven pharmaceutical companies (Accelera, AstraZeneca, Novartis, Pfizer, Sanofi-Aventis, Servier, and Solvay Pharmaceuticals) have already signed up to participate in a consortium led by Molecular Discovery, aimed at generating comprehensive experimental data for human CYP metabolism and developing predictive in silico models.