Elements of Cheminformatics

Recommended Prerequisites

Not applicable.

Teaching Methods

The lectures support the student´s learning on solid foundations of the computing aspects related to Chemistry covered in this discipline. The PL classes are carried on with active involvement of the students in the computational resolution of the problems that are provided.

Learning Outcomes

To provide knowledge on chemoinformatics.

Work Placement(s)

No

Syllabus

Computers, software and computing. Binary representation of data. Spreadsheets: applications in chemistry.
Representation of molecular structure. Computional numerical systems (Octave). Basics of molecular mechanics, molecular dynamics and Monte Carlo simulation. Perspectives of ab initio semi-empirical and density functional methods. Calculations of molecular properties. Predicting the properties of compounds. Quantitative relationship between structure and activity (QSAR).

Head Lecturer(s)

Paulo Eduardo Martins de Castro Neves de Abreu

Assessment Methods

Evaluation
Laboratory work or Field work: 20.0%
Exam: 80.0%

Bibliography

- A.R.Leach, V.J. Gillet, An introduction to chemoinformatics, Springer (Dordrecht, 2007);
- Chemoinformatics,a textbook, J. Gasteiger, T. Engel (Eds.),Wiley (Weinheim, 2003);
- A.R. Leach, Molecular modelling, principles and applications, 2nd edition, Prentice (Harlow, 2001).
- “Excel(R) for chemists: A comprehensive guide”, E. J. Billo, New York 2001, Editora: Wiley-VCH.