New Software for Developing HTS Screens



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.

 

 

ADME/Tox Screens:

 

            - 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.

 

 

For more information please visit our web site, www.ap-algorithms.com, or e-mail us: info;at;ap-algorithms.com

 

"The 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. Dr. Hugo Kubinyi.

Professor of Pharmaceutical Chemistry at the University of Heidelberg, Germany. Former Chair of the QSAR and Modelling Society and former head of Drug Design at BASF AG, Germany.


 Tim Blacker
 Director of Sales, North America
 
 blacker;at;ap-algorithms.com
 www.ap-algorithms.com
 
 Pharma Algorithms
 591 Indian Rd
 Toronto, ON, Canada
 M6P 2C4
 T 416-516-3289
 F 416-516-1401