Meta QSAR David Leahy

Structures Data Descriptor Descriptor Descriptor Descriptor Test Set Filter Filter Filter Filter Model Model Model Model Transform Transform Train Train Predict Predict Predict Predict Predict Predict Predict Predict

Calculate Descriptors Filter feature request ... Model build request ... Calculate descriptors request ... responses responses responses Planner Model Build Filter Features

Calculate Descriptors Filter feature request ... Model build request ... Calculate descriptors request ... responses responses responses responses responses responses Planner Model Build Filter Features Calculate Descriptors

Meta QSAR. Methods Wombat Database (thanks to Tudor) First 80 data sets (human, n >75, Range > 2 Logs) Miscellaneous (HSA, Herg, CHI, Cl I ) Descriptors CDK, CDL, MOPAC, HQSAR, E-State, H-State, LSER, AlogP, XlogP Filter Feature Hall method Model Building (Continuous) RNN, Rlinear, Rpart, RPLS, GUIDE

Wombat Database (thanks to Tudor)

First 80 data sets (human, n >75, Range > 2 Logs)

Miscellaneous (HSA, Herg, CHI, Cl I )

Descriptors

CDK, CDL, MOPAC, HQSAR, E-State, H-State, LSER, AlogP, XlogP

Filter Feature

Hall method

Model Building (Continuous)

RNN, Rlinear, Rpart, RPLS, GUIDE

Model Assessment & Selection Validity Statistical tests y-scrambling Stability Domain of Application

Validity

Statistical tests

y-scrambling

Stability

Domain of Application

Meta QSAR: Automation of Decision Making in QSAR Modelling

Mother of All QSAR Study Expand data series Wombat Database (~ 1000 datasets) EBI Stardrop Database (~2-3000 datasets) 0.5 million models, 25 years Clouds Amazon EC2 100 Microsoft Azure nodes New methods Simpler to add, any technology

Expand data series

Wombat Database (~ 1000 datasets)

EBI Stardrop Database (~2-3000 datasets)

0.5 million models, 25 years

Clouds

Amazon EC2

100 Microsoft Azure nodes

New methods

Simpler to add, any technology

Amazon Master Server Amazon Worker Servers Azure Worker Servers Security Virtual Teams Inkspot Science Sci Software Services Workflow Cloud

Inkspot Science Agents

Inkspot Install to Azure

Work in Progress MOAQ Study Classification Model Analysis Domain of applicability and local models Temporal QSAR Open QSAR MOAQ Results on-line New methods install and benchmark New data series Property prediction

MOAQ Study

Classification Model Analysis

Domain of applicability and local models

Temporal QSAR

Open QSAR

MOAQ Results on-line

New methods install and benchmark

New data series

Property prediction