Using Free Computational Resources To Illustrate the Drug Design Process in an Undergraduate Medicinal Chemistry Course

Advances in, and dissemination of, computer technologies in the field of drug research now enable the use of molecular modeling tools to teach important concepts of drug design to chemistry and pharmacy students. A series of computer laboratories is described to introduce undergraduate students to c...

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Bibliographic Details
Published in:Journal of chemical education 2015-05, Vol.92 (5), p.827-835
Main Authors: Rodrigues, Ricardo P, Andrade, Saulo F, Mantoani, Susimaire P, Eifler-Lima, Vera L, Silva, Vinicius B, Kawano, Daniel F
Format: Article
Language:English
Subjects:
Bioactive compounds
Biocompatibility
Brazil
Chemistry
College Science
College students
Computer Simulation
Computer Uses in Education
Design
Design optimization
Docking
Drugs
Educational Technology
Foreign Countries
Graduate Study
Homology
Internet
Laboratories
Operating systems
Optimization
Organic chemistry
Pedagogy
Pharmacokinetics
Pharmacology
R&D
Research & development
Science education
Science Instruction
Servers
Software
Students
Teaching Methods
Toxicity
Undergraduate Study
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Summary:Advances in, and dissemination of, computer technologies in the field of drug research now enable the use of molecular modeling tools to teach important concepts of drug design to chemistry and pharmacy students. A series of computer laboratories is described to introduce undergraduate students to commonly adopted in silico drug design methods, such as molecular geometry optimization, pharmacophore modeling, protein–ligand docking simulations, homology modeling, virtual screening, and pharmacokinetics/toxicity predictions. Freely available software and web servers are selected to compose this pedagogical resource, such that it can be easily implemented in any institution equipped with an Internet connection and Windows OS computers. This material is an illustration of a drug discovery pipeline, starting from the structure of known drugs to obtain novel bioactive compounds, and, therefore, is a valid pedagogical instrument for educating future professionals in the field of drug development.
ISSN:0021-9584
1938-1328
DOI:10.1021/ed500195d