Catalogo dei Corsi di studio

The course is aimed at providing the students conceptual basis and technical knowledge to design new chemical entities. In particular, during the course the students will develop computational skill in physical-chemistry theory of medicinal chemistry. Methods in both ligand-based drug design (no knowledge of target) and structure based drug design (known structure of the target) will be learned both in theoretical aspects and in detailed practical sessions. Practical sessions will also introduce the students to the use of personal computers.

Acquired knowledges
Make structure-activity relationships for a given series of bioactive compounds and rationalization of their quantitative and structural features to design new molecular entities of pharmaceutical interest.

Acquired competences
Setup a rational approach for the rational design of new derivatives through LBDD and SBDD software techniques.

Programme

Drug design basis: hit and lead compounds.
Target validation. Pharmacodynamic and pharmacokinetics.
HTS approach.
Combinatorial chemistry in drug design.
Structure activity relationships and physico-chemical basis of drug activity.
Classical methods in drug design: vinilogy, isostery and scaffold hopping.
Modern methods in drug design: Pharmacophoric approac, QSAR and 3-D QSAR, Molecular Docking, COMBINE. Chemometry and Proteochemometry. Drug design through virtual screening

Adopted texts

- Foye. Principles of medicinal chemistry.
- Patrick. An Introduction to Medicinal Chemistry.
- Burger. Drug Discovery.
- Wermuth. The Practice of Medicinal Chemistry.
- Comprehensive Medicinal Chemistry II.
- PDF of the lectures available on the elearning platform (https://elearning.uniroma1.it/course/view.php?id=441)

Prerequisites

o/a studente/essa dovrà aver acquisito nella laurea triennale nozioni di chimica farmaceutica generale

Exam modes

The student will make a written part that will not exclude him/her to the oral exam, but will be used for the final evaluation.
To access to the final exam the studen have to prepare a MS Word or LibreOffice document and MS powerpoint o LibreOffice Impress presentation containing only the content of the Word document. The document, the presentation and all the material used and produced to access the exam must be shared with the teacher in a the Google Drive folder
The student will be asked to apply the medicinal chemistry techniques in drug design to a series of small molecules of known activity and structures against a target structure of his/her choice. During the exam the student will discuss, through a power point (microsoft) / impress (libreoffice) presentation the results of his application. The student should also show the numerical results and should prove to have acquired the practical and theoretical aspects to design new bioactive molecules.
Furthermore, to assess the theorical preparation the student have to make a writte part answering to a series of questions.
The final mark will be a balance between the partecipation during the lectures, the written part and the final presentation.

Programme

Drug design basis: hit and lead compounds.
Target validation. Pharmacodynamic and pharmacokinetics.
HTS approach.
Combinatorial chemistry in drug design.
Structure activity relationships and physico-chemical basis of drug activity.
Classical methods in drug design: vinilogy, isostery and scaffold hopping.
Modern methods in drug design: Pharmacophoric approac, QSAR and 3-D QSAR, Molecular Docking, COMBINE. Chemometry and Proteochemometry. Drug design through virtual screening

Adopted texts

- Foye. Principles of medicinal chemistry.
- Patrick. An Introduction to Medicinal Chemistry.
- Burger. Drug Discovery.
- Wermuth. The Practice of Medicinal Chemistry.
- Comprehensive Medicinal Chemistry II.
- PDF of the lectures available on the elearning platform (https://elearning.uniroma1.it/course/view.php?id=441)