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