Course Overview

The new discipline of cheminformatics covers the application of computer-

assisted methods to chemical problems such as information storage and

retrieval, the prediction of physical, chemical or biological properties of

compounds, spectra simulation, structure elucidation, reaction modeling,

synthesis planning and drug design. This class provides an introduction to the

representation of molecular structures and reactions, data types and

databases/data sources, search methods, methods for data analysis as well as

such applications as structure elucidation, reaction simulation, synthesis

planning and drug design.

Learning Achievement

* Basic chemistry for cheminformatics, representation of the chemical

structure, chemical nomenclature, elements, and formulas of compounds to

chemical structure fingerprints

* Chemical data, from 2D to 3D structure, structure comparison

* Chemical reactions,

* Calculation of physical chemical properties of compounds,

* Calculation of structure descriptors

* Methods for data analysis, and applications in computer-aided drug design,

spectra analysis, molecular modeling, simulation

Competence

Course prerequisites

Grading Philosophy

Course schedule

Course type

Online Course Requirement

Instructor

Tseng Y. Jane

Other information

Graduate Institute of Computer Science & Information Engineering,
Graduate Institute of Biomedical Electronics and Bioinfornatics,
Energy Technology Program

Site for Inquiry