Akos Tarcsay
DESIGN HUB FOR DRUG DISCOVERY 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
Identify the goal
Gather information
Identify alternatives
Weigh the evidence
Choose among alternatives
Take action
Review your decision Models
Variations Information Data
Analysis
Idea Brainstorming Plugin results repository space DRUG DESIGN – DECISION MAKING
Identify the goal
Gather information
Identify alternatives
Weigh the evidence
Choose among alternatives
Take action
Review your decision GATHER INFORMATION: PLUGIN SYSTEM
Service-agnostic Real-time Dynamic Easy to extend As you draw Right amount of information (REST, SQL, CLI) GATHER INFORMATION
Array of services
- Data access - Preprocessed data MMPA - Derived models QSAR AI, 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: MATCHED MOLECULAR PAIR ANALYSIS
J. Chem. Inf. Model. 2010, 50, 1872–1886 GATHER INFORMATION
Data Curation Magic Invoke Plugin
ChEMBL Filters MMPDB JChemWS Plugin GATHER INFORMATION
Data Curation Magic Invoke Plugin
ChEMBL Filters MMPDB JChemWS Plugin
ChEMBL23 hERG RDKit MMPDB Import NodeJS Drug-like Hussain and Rea JWS search Standardization SQLite DB GATHER INFORMATION
Data Curation Magic Invoke Plugin
ChEMBL Filters MMPDB JChemWS Plugin
ChEMBL23 hERG RDKit MMPDB Import NodeJS Drug-like Hussain and Rea JWS search Standardization SQLite DB
~1 day GATHER INFORMATION
Data Curation Magic Invoke Plugin
ChEMBL Filters MMPDB JChemWS Plugin
ChEMBL23 hERG RDKit MMPDB Import NodeJS Drug-like Hussain and Rea JWS search Standardization SQLite DB
~1 day
MMP CASE STUDY
ChEMBL Filters MMPDB JChemWS Plugin 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
Identify the goal
Gather information
Identify alternatives
Weigh the evidence
Choose among alternatives
Take action
Review your decision WEIGH THE EVIDENCE CHOOSE AMONG ALTERNATIVES DESIGN HUB: MARVIN LIVE ROADMAP
Identify the goal
Gather information
Identify alternatives
Weigh the evidence
Choose among alternatives
Take action
Review your decision DESIGN HUB: MARVIN LIVE ROADMAP Thank you