Pharma Algorithms, a Toronto-based software company has released Algorithm Builder and four high-throughput ADME/Tox screens.
Algorithm Builder (AB):
A desktop system allowing you to build QSAR, QSPR and SAR models for rapid hypothesis testing.
These models are then easily converted to rule-based algorithms for screening new molecules.
This flexible system allows visual, on-screen assembly of custom physico-chemical predictors, Lipinski-type filters and complex property screens.
Previously time-consuming tasks have been automated resulting in substantial efficiency gains - Algorithm Builder makes manual derivations obsolete.
No programming language needs to be learned to build high quality algorithms
AB features include:
? automated structure fragmentation (atomic, functional group, core-scaffold), structural information matrices
? over 100 built-in constitutional and phys-chem descriptor calculators,
? statistical analysis (MLR, BR, PLS, PCA, kNN) as well as Recursive Partitioning and Hierarchical Clustering analysis tools.
? use fragmental methods and similarity analysis in algorithms. Insert equations and conditions with a simple parser.
? compiled algorithm files are easily exported and shared with colleagues.
- Toxicity: acute toxicity screening based on 70,000 LD50 values
- Human Intestinal Absorption (HIA): identifies compounds with poor intestinal permeability
- Ionization: estimates pKa and ion form fractions at any pH
- Aqueous Solubility: estimates solubility of non-ionized electrolytes in pure water
ADME/Tox filters provide the tools to quickly identify poor candidates.
These filters are provided as standalone "black-box" predictors or as customizable "look-inside" algorithms when used as add-ins to Algorithm Builder.
Advanced Algorithm Builder is a highly versatile and useful tool for the bench
chemist who wants to validate his working hypothesis in a
quantitative manner," Prof.
Director of Sales, North America
591 Indian Rd
Toronto, ON, Canada