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.


RINO RAGNO RINO RAGNO   Teacher profile


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)


The student should have the knowledge normally acquired from organic chemistry and biochemistry courses from the bachelor degree course

Study modes

The lections will be on live e can be attended either in room (with the necessary security measures) or online with the timetable published in https://corsidilaurea.uniroma1.it/sites/default/files/orario_lezioni_i_semestre_bf_2020-21_0.pdf For the computational medicinal chemistry lectures the online followers will be able to attend the lecture through the Google Meet virtual room meet.google.com/znr-cypu-oau The lessons are all interactive, the teacher stimulates the students with questions to which, on the basis of already followed courses, they can give an answer. This allows the teacher to make evident the links between the current course and some previous courses, whose notions play a key role in understanding what is proposed in class. Continuous references to concepts of previous courses must make the student accustomed to not studying the proposed subject as something closed, aimed at passing the final exam, but wants to highlight a multidisciplinary study, to which the student is educated. The student will find on the e-learning platform the presentations and the didactic material (exam program, recommended bibliography) useful for the preparation of the exam. Must be taken into account that the showed presentation are just a guide to the exam topics, but they cannot be a sostitution for the lectures given by the teacher and the recommended bibliography.

Exam modes

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.

Exam reservation date start Exam reservation date end Exam date
16/12/2020 08/01/2021 12/01/2021
13/01/2020 11/02/2021 16/02/2021
05/02/2020 01/03/2021 05/03/2021
01/03/2020 10/04/2021 13/04/2021
14/04/2020 20/05/2021 25/05/2021
26/05/2020 10/06/2021 15/06/2021
16/06/2020 01/07/2021 06/07/2021
07/07/2021 02/09/2021 07/09/2021
08/07/2021 30/09/2021 05/10/2021
08/10/2021 04/11/2021 09/11/2021
15/11/2021 05/12/2021 14/12/2021
16/12/2021 05/01/2022 11/01/2022


Course sheet
  • Academic year: 2020/2021
  • Curriculum: Curriculum unico
  • Year: Second year
  • Semester: First semester
  • SSD: CHIM/08
  • CFU: 9
  • Attività formative caratterizzanti
  • Ambito disciplinare: Discipline farmaceutiche
  • Lecture (Hours): 48
  • CFU: 6
  • SSD: CHIM/08
  • Attività formative affini ed integrative
  • Ambito disciplinare: Attività formative affini o integrative
  • Exercise (Hours): 40
  • Lecture (Hours): 8
  • CFU: 3
  • SSD: CHIM/08