Presentation of the course open to all interested students
Seminarraum __.401
Fachbereich 13 Physik,
Institut für Biophysik,
Max-von-Laue-Str. 1, Goethe-Uni Frankfurt
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Computational Drug Design (Course structure)
The lectures are scheduled for 2 hours per week, the exercises for 3 hours per week (including 0.5 hr theory) in a two-week intervals (2.5V + 1.5Ü = 4 SWS); the dates for the exercises will be announced later.
Further information will be posted at the Institute of Biophysics.
If you have any questions, please contact the lecturers:Dr. Ramachandra Bhaskara ramachandra.bhaskara(at)biophys.mpg.de
Dr. Ahmedreza Mehdipour ahmadreza.mehdipour(at)biophys.mpg.de
or
the secretariat of the Institute of Biophysics,
Mrs Christine Storck-Ratnam (069/798-46410)
secretariat(at)biophysics.uni-frankfurt.de
Content covered in lectures (including practicals)
1. Introduction to computational drug design
2. Ligand-based approachees
a. (Quantitative) structure-activity relationship (SAR & QSAR)
b. Pharmacophore modeling
3. Bioinformatics approaches (target recognition and structural modeling)
a. Sequence alignments and searches
b. Gene identification and prediction
c. Homology modeling
4. Structure-based approaches
a. Molecular docking
i. Ligand docking: theory and scoring functions
ii. Virtual screening
iii. Protein-protein docking and interaction
b. Molecular dynamics simulation
i. Introduction into molecular dynamics
ii. Estimation of ligand binding affinity
1. Free energy perturbation
2. Enhance sampling methods
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Topics for student presentations
QSAR
1. QSAR modeling using partial least square (PLS)
2. Application of neural networks in QSAR
Modeling
1. Profile based methods and applications to sequence alignment
2. Threading for protein structure prediction
3. Using co-evolution for protein structure prediction
Docking
1. Protein-protein interface prediction using 3D structure and residue conservation
2. Induced-fit docking
MD simulation
1. Thermodynamic integration (TI) for free energy calculation
2. Non-equilibrium simulation
3. Advanced methods in enhanced sampling
4. Metadynamics
Computational drug design
Dr. Ramachandra Bhaskara
Dr. Ahmadreza Mehdipour
Department of Theoretical Biophysics
Phone: +49 (0) 69 6303-2513
E-Mail: ramachandra.bhaskara(at)biophys.mpg.de
E-Mail: ahmadreza.mehdipour(at)biophys.mpg.de
Marie Skłodowska-Curie - Fellowship