Description of Molecules with Molecular Interaction Fields (MIF)
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2 Description of Molecules with Molecular Interaction Fields (MIF) Introduction to Ligand-Based Drug Design Chimica Farmaceutica 2
3 Reduction of Dimensionality into Few New Highly Informative Entities Principal Components Introduction to Ligand-Based Drug Design Chimica Farmaceutica 3
4 PLS + MIF CoMFA! Introduction to Ligand-Based Drug Design Chimica Farmaceutica 4
5 Physical properties are measured for the molecule as a whole Properties are calculated using computer software No experimental constants or measurements are involved Properties are known as Fields Steric field - defines the size and shape of the molecule Electrostatic field - defines electron rich/poor regions of molecule Hydrophobic properties are relatively unimportant Advantages over classical QSAR No reliance on experimental values (i.e. logp) Can be applied to molecules with unusual substituents Not restricted to molecules of the same structural class Improved predictive capability Introduction to Ligand-Based Drug Design Chimica Farmaceutica 5
6 Training Set Molecular Alignment Molecular Interaction Fields (MIF) Model Generation Internal and External Validation Introduction to Ligand-Based Drug Design Chimica Farmaceutica 6
7 Training Set Molecular lignment Molecular Interaction Fields (MIF) Model Generation Internal and External Validation Introduction to Ligand-Based Drug Design Chimica Farmaceutica 7
8 Training Set Molecular Alignment Molecular Interaction Fields (MIF) Model Generation Internal and External Validation Introduction to Ligand-Based Drug Design Chimica Farmaceutica 8
9 Training Set Molecular Alignment Molecular Interaction Fields (MIF) Model Generation Internal and External Validation Introduction to Ligand-Based Drug Design Chimica Farmaceutica 9
10 Training Set Molecular lignment Molecular Interaction Fields (MIF) Model Generation Internal and External Validation Introduction to Ligand-Based Drug Design Chimica Farmaceutica 10
11 Training Set Molecular Alignment Molecular Interaction Fields (MIF) Model Generation Internal and External Validation SDEP = ( y y ) exp 2 / n 1 pred q 2 ( ) 2 y ( ) exp y pred / yexp = 1 y 2 Introduction to Ligand-Based Drug Design Chimica Farmaceutica 11
12 Introduction to Ligand-Based Drug Design Chimica Farmaceutica 12
13 Introduction to Ligand-Based Drug Design Chimica Farmaceutica 13
14 Introduction to Ligand-Based Drug Design Chimica Farmaceutica 14
15 The 3-D QSAR. Application in Medicinal Chemistry Chimica Farmaceutica 15
16 The 3-D QSAR. Application in Medicinal Chemistry Chimica Farmaceutica 16
17 The Lattice Model: A General Paradigm for Shape-Related Structure/Activity Correlation Cramer, R.D., and Milne, M., Abstracts ACS Meeting, Honolulu, 1979, COMP 44. Baroni, M.; Costantino, G.; Cruciani, G.; Riganelli, D.; Valigi, R.; Clementi, S., Generating Optimal Linear Pls Estimations (Golpe) an Advanced Chemometric Tool for Handling 3D QSAR Problems. Quant Struct Act Rel 1993, 12, (1), Introduction to Ligand-Based Drug Design Chimica Farmaceutica 17
18 Introduction to Ligand-Based Drug Design Chimica Farmaceutica 18
19 Introduction to Ligand-Based Drug Design Chimica Farmaceutica 19
20 Introduction to Ligand-Based Drug Design Chimica Farmaceutica 20
21 Introduction to Ligand-Based Drug Design Chimica Farmaceutica 21
22 Introduction to Ligand-Based Drug Design Chimica Farmaceutica 22
23 Introduction to Ligand-Based Drug Design Chimica Farmaceutica 23
24 Introduction to Ligand-Based Drug Design Chimica Farmaceutica 24
25 CoMFA 3-D QSAutoGrid/R Introduction to Ligand-Based Drug Design Chimica Farmaceutica 25
26 GRS GRS GRS Introduction to Ligand-Based Drug Design Chimica Farmaceutica 26
27 Introduction to Ligand-Based Drug Design Chimica Farmaceutica 27
28 Introduction to Ligand-Based Drug Design Chimica Farmaceutica 28
29 Introduction to Ligand-Based Drug Design Chimica Farmaceutica 29
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