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Molecular Property Predictors Anu

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    Molecular Property Predictors   Anu Molecular Property Predictors Anu Presentation Transcript

    • THE ROLE OF MOLECULAR PROPERTY PREDICTORS IN DRUG DISCOVERY
      Anu Sharma
      Sales Manager – San Francisco, CA
    • The jargon we hear and the jargon speak !!! What must we know and why?
      Lipinski’s Rule Hydrogen-Bond donor acceptor
      Virtual molecules
      Compound Libraries
      Screening Molecular Modeling Structure Tables Proteins
      Biological data
      R-Group decomposition
      Log P Sub-structure searching
      Main Scaffold
      Key reactants Fragmentation IC50 EC50
      Oral Bioavailability
      Drug-Like properties
      Combinatorial libraries Custom synthesis
      Medicinal Chemistry department
      Library Design
      Metabolic pathway CADD
      Batch Mode Calculations
      Active compounds Metabolites
      AnalogingPharmacophore
      Binding
      Ligands Small Molecules
      Molecular properties Organic Synthesis
      SAR – QSAR tables
      Structure Activity Relationships
      Synthetically feasible molecules
      Reaction schemes LogD
      Polar Surface Area Patents
      Lead optimizationClustering of data
      Canonicalization
      Reterosynthetic analysis
      Millions of compounds
      And many more…….
    • From bench side to bed side, what does it take?
    • When the prospects talk, where do they come from?
    • Discovering Drugs – How does the magic happen?
      A. Types of Drugs –
      Small Molecules
      Proteins & antibodies
      B. Site of action – Receptor
      C. Mechanism –
      Drug + Receptor = [Complex] = Effect
      D. Interactions –
      i) Hydrophobic
      Hydrophilic
      Ionic
      Steric
      E. Lead Identification Stage –
      High Thruput Screening “Hit to Lead”
      F. Lead Optimization Stage –
      Structure Activity Relationships “SAR”
    • Drive the SAR forward !!! Who will do that?
      Active Compounds - Molecular Properties – “Drug-Like” promise
      Key parameters used –
      Physical Properties – Rule of 5  Lipinski’s cal
      Potency - Lipophilicity LogP
      Selectivity - Binding affinity – Measure of charge  LogD/HBDA
      Solubility – Permeability – Oral Bioavailability  TPSA
      Ionization  pKa
      Blood brain barrier penetration  LogP/LogD
      Computer Aided Drug Designing – CADD
      Virtual screening (FBDD, SBDD, MCS, Physicochemical properties )
      Space & Freedom - Intellectual Property
      Patents
    • References
      For more details on this subject –
      "Organic Chemistry Of Drug Design & Drug Action" - by Richard B Silverman.
      "Medicinal Chemistry : Principles & Practice" - by King.
      Tutorial on Drug Discovery & Development – Jen Eckstein Posted on the forum – Sales Meeting 2010 
    • THANK YOU
      FOR YOUR TIME & ATTENTION
      Anu Sharma