Qsar

Quantative Structure-Activity Relationships QSAR

Why QSAR? ,[object Object],[object Object]

QSAR and Drug Design Compounds + biological activity New compounds with improved biological activity QSAR

What is QSAR? ,[object Object],[object Object]

Statistical Concepts ,[object Object],Cpdm … 0.4 3.2 Cpd2 3.7 0.7 Cpd1 P n ... P 2 P 1 Bio

Statistical Concepts ,[object Object],[object Object],[object Object],[object Object]

3 D-QSAR ,[object Object],[object Object],[object Object],[object Object]

3 D-QSAR Assumptions ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

QSAR and 3D-QSAR Software ,[object Object],[object Object],Docking Software ,[object Object],[object Object],[object Object]

3 D molecular fields ,[object Object],[object Object],[object Object]

Common 3D molecular fields ,[object Object],[object Object],[object Object],[object Object]

C omparative M olecular F ield A nalysis (CoMFA) - 1988 ,[object Object],[object Object],[object Object]

CoMFA molecular fields ,[object Object],[object Object],[object Object],[object Object],[object Object]

CoMFA 3D-QSAR ,[object Object],[object Object],[object Object],[object Object],[object Object]

3D-QSAR of CYP450 cam with CoMFA ,[object Object],[object Object]

3D-QSAR of CYP450 cam with CoMFA Maps of electrostatic fields: BLUE - positive charges RED - negative charges Maps of steric fields: GREEN - space filling areas for best Kd YELLOW - space conflicting areas

VOLSURF ,[object Object],[object Object],[object Object],[object Object],[object Object]

VOLSURF ,[object Object],[object Object]

VOLSURF Descriptors ,[object Object],[object Object],[object Object],[object Object],[object Object]

VOLSURF hydrophobic (blue) and hydrophilic (red) surface area of diazepam.

Catalyst ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Catalyst Features ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Catalyst HipHop ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Catalyst HipoGen ,[object Object],[object Object],[object Object],[object Object],[object Object]

Catalyst CYP3A4 substrates pharmacophore Hydrophobic area, h-bond donor, 2 h-bond acceptors Saquinavir (most active compound) fitted to pharmacophore

Catalyst CYP2B6 substrates pharmacophore 3 hydrophobic areas, h-bond acceptor 7-ethoxy-4-trifluoromethylcoumarin fitted to pharmacophore

Catalyst Docking – Ligand Fit ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Catalyst Docking – Ligand Flexibility ,[object Object],[object Object],[object Object]

Catalyst Docking – Scoring ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

3 D-QSAR of CYP450 cam with DOCK ,[object Object],[object Object],[object Object],[object Object]

Methods ,[object Object],[object Object],[object Object],[object Object]

Prediction Results ,[object Object],[object Object],[object Object]

References ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

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