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.