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pION INC.
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PAMPA Evolution
PAMPA Explorer
µSOL Evolution
µSOL Explorer
pSOL Gemini
Gut-Box
Evolution Library Manager
ADME Boxes
Rainbow Dynamic Dissolution Monitor
µDISS Profiler
 

Pharma Algorithms Logoby

Desktop Software Modules for Calculating ADME/Tox and Phys-Chem Properties in Lead Optimization
 
(i) critically evaluated reference data
(ii) mechanism-based predictions with explanations
(iii) straightforward, browser-like interface
 
Download a no-obligation trial version of ADME Boxes to get fifty fully-enabled predictions for each of the modules
listed below:
 
Three approaches for estimating solubility of crystalline electrolytes:
(i) electrolyte-specific classification
(ii) logP-specific fragmental QSPRs
(iii) similarity algorithm with internal database of 5,000+ compounds
 
Adapted for complex poly-electrolytes, including poly-heterocycles with tautomeric, vinylogy and charge-transfer
effects. Calculates:
(i) principal acid and base pKa values
(ii) percent fractions of different ionic forms at physiological pH
(iii) estimates total number of ionizable groups
Based on a training set of 6,000+ drug-like compounds.
 
Identifies P-gp substrates and non-substrates - compounds that are transported or not transported by P-gp. Over 600 publications analyzed - rules derived based on ionization, molecular size and biological class of compounds.
Displays closest matching reference structures.
 
 
 

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