Computational Drug Design

Dr. Ramachandra Bhaskara
Dr. Ahmadreza Mehdipour

Presentation of the course open to all interested students

17 October 2017 14:00 s.t.
Seminarraum __.401
Fachbereich 13 Physik,
Institut für Biophysik,
Max-von-Laue-Str. 1, Goethe-Uni Frankfurt
Dozenten:
Dr. Ramachandra Bhaskara,
Dr. Ahmadreza Mehdipour

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Computational Drug Design
Structure of the course
:

1. Introduction to computational drug design

2. Ligand-based approaches
    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

Contact:

Max Planck Institute of Biophysics

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

Course documentation

Course announcement
Poster