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Akos Tarcsay
DESIGN HUB FOR DRUG DISCOVERY
Identify the goal
Gather information
Identify alternatives
Weigh the evidence
Choose among alternatives
Take action
Review your decision
DRUG DESIGN – DECISION MAKING
Identify the goal
Gather information
Identify alternatives
Weigh the evidence
Choose among alternatives
Take action
Review your decision
DRUG DESIGN – DECISION MAKING
Brainstormingspace
Idea repository
Plugin results
Models
Data
Analysis
Variations Information
Identify the goal
Gather information
Identify alternatives
Weigh the evidence
Choose among alternatives
Take action
Review your decision
DRUG DESIGN – DECISION MAKING
Service-agnostic DynamicEasy to extend(REST, SQL, CLI)
Right amount of information
Real-timeAs you draw
GATHER INFORMATION: PLUGIN SYSTEM
Array of services
- Data access- Preprocessed data
MMPA- Derived models
QSARAI, Machine Learning
GATHER INFORMATION
Service-agnostic integration
Marvin Live
GATHER INFORMATION
Dynamic
Marvin Live
GATHER INFORMATION
Dynamic
Marvin Live
GATHER INFORMATION
Data Curation Magic Invoke Plugin
GATHER INFORMATION
J. Chem. Inf. Model. 2010, 50, 1872–1886
GATHER INFORMATION:MATCHED MOLECULAR PAIR ANALYSIS
ChEMBL Filters MMPDB JChemWS Plugin
Data Curation Magic Invoke Plugin
GATHER INFORMATION
ChEMBL Filters MMPDB JChemWS Plugin
Data Curation Magic Invoke Plugin
ChEMBL23 hERGDrug-likeStandardization
RDKit MMPDBHussain and ReaSQLite DB
ImportJWS search
NodeJS
GATHER INFORMATION
ChEMBL Filters MMPDB JChemWS Plugin
Data Curation Magic Invoke Plugin
ChEMBL23 hERGDrug-likeStandardization
RDKit MMPDBHussain and ReaSQLite DB
ImportJWS search
NodeJS
~1 day
GATHER INFORMATION
ChEMBL Filters MMPDB JChemWS Plugin
Data Curation Magic Invoke Plugin
ChEMBL23 hERGDrug-likeStandardization
RDKit MMPDBHussain and ReaSQLite DB
ImportJWS search
NodeJS
~1 day
GATHER INFORMATION
ChEMBL Filters MMPDB JChemWS Plugin
MMP CASE STUDY
Identify the goal
Gather information
Identify alternatives
Weigh the evidence
Choose among alternatives
Take action
Review your decision
DRUG DESIGN – DECISION MAKING
Identify the goal
Gather information
Identify alternatives
Weigh the evidence
Choose among alternatives
Take action
Review your decision
DRUG DESIGN – DECISION MAKING
WEIGH THE EVIDENCE
CHOOSE AMONG ALTERNATIVES
Identify the goal
Gather information
Identify alternatives
Weigh the evidence
Choose among alternatives
Take action
Review your decision
DESIGN HUB: MARVIN LIVE ROADMAP
DESIGN HUB: MARVIN LIVE ROADMAP
Thank you
