automating drug design nov 13th 2009 97
TRANSCRIPT
Automating Drug Design
David Leahy
Competitive WorkflowQSAR Example
QSAR Agent
Calculate Descriptors
Model Build
Filter Features
Filter featurerequest ...
Model buildrequest ...
Calculate descriptorsrequest ...
responses
responses
responses
QSAR Agent
Calculate Descriptors
Model Build
Filter Features
Filter featurerequest ...
Model buildrequest ...
Calculate descriptorsrequest ...
responses
responses
responses
CalculateDescriptors
responses
responses
responses
Open QSAR
Wombat Database (thanks to Tudor Oprea)
First 80 data sets (human, n >75, Range > 2 Logs)
Miscellaneous (HSA, Herg, CHI, ClI)
Descriptors
CDK, CDL, MOPAC, HQSAR, E-State, H-State, LSER, AlogP, XlogP
Filter Feature
Hall method
Model Building (Continuous)
RNN, Rlinear, Rpart, RPLS, GUIDE
QSAR Agent
Bus Controller
UserInfo Agent
Datarepository
Info Agent
Modelrepository
Compute Agent
Compute Agent
Service Repository
Meta QSAR Agent
Open QSARhttp://www.openqsar.com/
Community resource for QSAR modelling
Aggregated structure-property data
Model repository
User data and agents
Meta QSAR analysis
Multi-property prediction
Open QSAR. Work in Progress
MOAQ Study
WOMBAT and ChEMBL databases
Classification Model Analysis
Temporal QSAR
Domain of applicability and local models
Open QSAR
Data submission and prediction
New QSAR agents as Inkspot workflows
AmazonBus
Server
AmazonWorkerServers
Security
Virtual Teams
Inkspot Science
Sci Software Services
Workflow
Cloud
MS AzureWorkerServers
Inkspot Science Agents
Inkspot Install to Azure
QSAR Agent
Bus Controller
Datarepository
Compute Agent
Compute Agent
Inkspot Service Repository
Info AgentInfo Agent
Meta QSAR Agent
EC2 Azure
Multi-Objective Optimisation
Agent
Objective Space
Feature Space
Structure Space
QSAR Model
ForagerParticle Swarm Optimiser
ProjectRTP
Scale
Optimise
Search
Get Model
new leads
Colonist Reduced Graph Genetic Algorithm
ProjectRTP
Scale
Optimise
StructureSearch
Get Model
Colonist
Feature SpaceSolutions
Founder population
Build QSAR
StructurePropertyDatabase
Optimised Leads
QSAR Agent
Bus Controller
Info Agent
Datarepository
Info AgentCompute Agent
Compute Agent
Inkspot Service Repository
EC2 Azure
Meta QSAR Agent
MOO Agent DockingAgent
HTS Analysis Agent
Virtual Screening
Agent
Compute Agent
Compute Agent
“The Discovery Bus is not a tool for users. It is a system for doing drug design independent of any user”
The ambition is a step-change in productivity arising from breaking the link between human effort and drug discovery output.