New Platform incorporating ACD/Labs prediction tools for · 2011. 5. 11. · o In 2009 ACD/b/Labs...
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Transcript of New Platform incorporating ACD/Labs prediction tools for · 2011. 5. 11. · o In 2009 ACD/b/Labs...
New Platform incorporating ACD/Labs prediction tools for:New Platform incorporating ACD/Labs prediction tools for:
o PhysChem
o ADME
o Toxicity
ACD/Labs and Pharma Algorithms:Analogous PathsAnalogous Paths
• Chemistry software for pharma
• A market leader in PhysChem prediction
• Offerings include pKa LogD Sol
Chemistry software for pharma
A market leader in ADME/Tox prediction
Offerings include pKa LogD Sol• Offerings include pKa, LogD, Solaq• Trainable algorithms
• Scientific leadership
• Geography:
Offerings include pKa, LogD, SolaqTrainable algorithms
Scientific leadership
Geography:
/ b i d di i f h lo In 2009 ACD/Labs acquired predictive software technology from Pharma Algorithms
o New software included ADME and Toxicity
Components of ACD/Labs PhysChem PuzzleACD/Labs PhysChem Puzzle
ACD/Labs Software Pharma Algorithms Software
PhysChem ModulesL P L D K S l t
PhysChem ModulesL P L D K S l
ACD/Labs Software Pharma Algorithms Software
LogP, LogD, pKa, Sol, etc
ADME ModulesStructure Designer
LogP, LogD, pKa, Sol
Tox ModulesStructure Design Suite
The challenge: Two different interfaces, duplication of some modules
ADME and Toxicity diProperty Predictors
ADME ToxicityADME
Blood Brain Barrier
P‐gp specificity
Toxicity
hERG Inhibition
Genotoxicity
Oral bioavailability
Absolv
Passive absorption
Acute Toxicity
Aquatic Toxicity
Irritation
Distribution
PK Explorer
P450 Inhibitors Substrates
Endocrine System Disruption
Health Effects
P450 Inhibitors, Substrates, Regioselectivity
Development Approachp pp
o One unified platform for all predictive models
o Adoption of a new interface
o Modular design
M i t i “E t” d “C l” tio Maintain “Expert” and “Casual” user tiers
o Integration
Percepta Platformp
PhysChemP di t
ToxicityADMEPredictors PredictorsPredictors
Percepta Platformp
Percepta Core
PhysChemP di t
ToxicityADMEPredictors PredictorsPredictors
Percepta Core
Percepta Platformp
PhysChemPredictors
PhysChemProfiler
ADMETP fil
Percepta Core
Profiler Profiler
ToxicityADMEPhysChem ToxicityPredictors
ADMEPredictors
PhysChemPredictors
Percepta Core
Percepta Platformp
PhysChemPredictors
PhysChemProfiler
ADMETP fil
Percepta Core
Profiler ProfilerPerceptaDesigner
ToxicityADMEPhysChem
Designer
ToxicityPredictors
ADMEPredictors
PhysChemPredictors
Benefits
o All ADME, Tox and PhysChem predictors in one interface
o Meets the needs of both the Advanced Users and Casual Users
o Improved PhysChem prediction accuracy via consensus(logP, logD, Solubility)
o Percepta Core an excellent productivity tool
o Percepta Designer - Structure Designer on steroidso Percepta Designer Structure Designer on steroids
Release Date:Release Date:Late 2011
