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Drug design and discovery

Explore the various processes of design discovery and development of new drugs

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CIVIS focus area
Open to
  • Master's
  • Phd
Field of studies
  • Computer Science and IT
  • Medicine and Health
  • Natural Sciences and Mathematics
  • Blended Intensive Programmes (BIP)
Course dates
3 May - 7 July 2023

Through lectures and laboratory exercises, students will learn and collaborate together forming groups to develop their knowledge and skills for the medical and pharmaceutical industry. This Blended Intensive Programme encourages learning and research activities in a multi-cultural environment.

The Drug design and discovery Blended Intensive Programme consists of online and on-site activities at the University of Bucharest. 25 selected Master's and PhD students from CIVIS member universities will participate in an on online course in spring, followed by a 1-week summer school covering the various topics in drug discovery/development.

Main topics addressed

  • Molecular interactions, thermodynamics in drug discovery, drug discovery process and technologies, fragment-based drug discovery, hit to lead optimisation, the molecular drug space selection and optimisation
  • Biophysical assays for high throughput screening or characterisation of interactions: Microcalorimetry ITC & DSC, nanoDSF, Analytical UltraCentrifugation, Surface Plasmon Resonance, NMR, Xray Crystallography
  • Cellular and animal models for preclinical screening and toxicity studies
  • Ligand-Based and Structure-Based Virtual Screening (Pharmacophore Modelling, (3D) QSAR and Molecular Docking)
  • Clinical trials, regulatory affairs, patent writing and application
  • Practical workshops:
    • Gastro plus ADMET predictor to screen gastro-intestinal absorption and metabolism properties
    • Ligand-Based and Structure-Based (3D QSAR and Molecular Docking) practical course
    • In vitro, ex vivo and in vivo methods in the hit to lead optimisation and mechanisms of action determination
    • Antimicrobial activity and biocompatibility
    • Machine learning in drug discovery

Learning outcomes

Following this course, students will:

  • Understand and explain the structure of the drug discovery and development process.
  • Understand the current challenges and the main approaches used in modern day drugs design and discovery process.
  • Understand how drugs are tested to see if they work (efficacy) and if they are safe (toxicology and safety pharmacology) and acquire practical skills concerning the in silico and wet lab methods used for drug design and development.
  • Develop skills relevant for the medical and pharmaceutical industries.
Dates: 3 May - 7 July 2023 Total Workload: 132 hours

Format: Blended

Location: Bucharest, Romania Language: English (B1)

Recognition of ECTS depends on your home university. 

Physical mobility

The physical mobility part will be running from 3 to 7 July 2023.

The physical on-site component will consist in 1-week summer school programme in which the students will participate to theoretical and practical working sessions covering the various topics in drug discovery and development: molecular design and lead discovery, computational tools (3D QSAR, Gastroplus ADMET Predictor), machine learning cell based assays for drug safety (cell cycle, MTT/LDH assays), efficiency (minimum inhibitory concentrations, minimum bactericidal concentration, minimum biofilm eradication/inhibition concentration, FIC/FICI) and mechanisms of action, drug formulation, pharmacological activity, isolation of novel antibiotic producing microbial strains.

During the 5-day trip in Bucharest, Romania, students will prepare and deliver their project elevator pitch and their proposed research project.

Virtual part

The virtual part will be running from 3 May to 16 June 2023. It is organised in 14 online sessions.

The online component of the programme will be delivered by experts with international recognised research experience in the field from academia and industry. The programme includes lectures focusing on the fundamental principles of drug discovery and case studies from previous drug discovery projects. Throughout the virtual course, professors will be available for informal discussions. Student teams (4-5 students) will cover different case studies related to various breakthroughs in drug discovery, and will be supported by mentors. Students will work and prepare a presentation that will be delivered the plenary.

Week 1

Wednesday 3 May 2023

  • Molecular Interactions: Classical (Charges, H-Bonds, v.d.Waals, π-int.)
  • Molecular Interactions: Non-Classical (Weak H-Bonds, Orthogonal Multipolar Interactions, Sigma hole Interactions / Halogen Bonds)
  • Thermodynamics in drug discovery (in Hit2Lead / LeadOpt)

Friday 5 May2023

  • Molecular Complexity / Drug, Discovery Process and Technologies - Strategies, Issues, Costs, Outlook.
  • Fragment-based Drug Discovery
  • Hit-to-Lead optimisation, Co-optimising Ligand Properties, avoiding late attrition

Week 2

 Wednesday 10 May 2023

  • In vitro cell culture models and evaluation of drug effects
  • Neurodegenerative diseases and drug discovery

Friday 12 May 2023

  • Immunomodulation and drug impact on cytokine production and on the M1/M2 macrophage phenotype
  • Evaluation drug-induced responses in cultured cells at specific time points (cell cycle analysis and apoptosis).
  • Screening of drug-induced reactive oxygen species production in leukocytes subpopulations in whole blood (ex-vivo)

Week 3

 Wednesday 17 May 2023

  • Biophysical assays for high throughput screening
  • Microcalorimetry ITC, DSC nanoDSF analytical Ultracentrifugation SPR
  • Biophysical methods to evaluate the antimicrobial activity 

Friday 19 May 2023

  • Natural product chemistry
  • Introduction to NMR spectroscopy and related screening methods 

Week 4

 Wednesday 24 May 2023

  • Pharmacokinetics in drug discovery and development: physiologically-based PK (PBPK) models

Friday 26 May 2023

  • Facts, and principles in drug discovery and development: the molecular drug space selection and optimization

Week 5

 Wednesday 31 May 2023

  • Animal models (ethical considerations, experimental design, in vivo analysis of drug effects) 

  • Ethical issues 

Friday 2 June 2023

  • Multiomics approaches for the identification of putative viral targets and leads
  • Computational methods used in antimicrobial drug discovery

Week 6

Wednesday 7 June 2023

  • Multiomics approaches for the identification of putative microbial  targets and leads

  • Contribution of nanotechnology to the development of novel antimicrobials

Friday 9 June 2023

Key note lectures:

  • Introduction to epigenetics and related drug
  • Selective inhibitors and activators of carbonic anhydrase isoforms

Week 7

Wednesday 14 June 2023

  • Introduction to ligand-based methods: Pharmacophore modeling, (3D) QSAR
  • Microbicidal versus antipathogenic strategies in antimicrobial drug discovery

Friday 16 June 2023

  • Introduction to structure-based method in drug design: Molecular Docking

  • Clinical Trials


This course is open to Master and PhD students at CIVIS member universities enrolled in the following fields of study or related: basic knowledge in biophysics, molecular biology, bioinformatics and biochemistry.

Students will require to have a good comprehension of English (B1 level) to follow the lectures, to be able to communicate, answer the multiple-choice test and present their review work. 

NB: Visiting Students - Erasmus Funding Eligibility

To be eligible for your selected CIVIS programme, you must be a fully enrolled student at your CIVIS home university at the time you will be undertaking the programme. Click here to learn more about the eligibility criteria.

Application process

Interested students should apply by filling in the online application form by 28 February 2023. 

Applications will be evaluated based on the following criteria:

  • CV
  • Motivation letter
  • Level of English
  • The personal statement and academic reference will also be reviewed

Apply now


Students will be asked to fill in and prepare the following:

  • Multiple-choice test, based on the online lectures: 40%.
  • Case study presentation: 40%
  • Elevator pitch: 20%.

Blended Intensive Programme

This CIVIS course is a Blended Intensive Programme (BIP): a new format of Erasmus+ mobility which combines online teaching with a short trip to another campus to learn alongside students and professors across Europe. Click here to learn more about CIVIS BIPs.

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National & Kapodistrian University of Athens

  • Emmanuel Mikros, Professor, Pharmaceutical Chemistry 
  • Evangelos Terpos, Professor of Hematology and Director of Stem Cell Transplantation Unit in the Department of Clinical Therapeutic

Universidad Autónoma de Madrid

  • María F. Cano-Abad, Professor, Pharmacology Department

Sapienza Università di Roma

  • Rino Ragno, Professor in Medicinal Chemistry, Pharmacy and Medicine Faculty
  • Antonello Mai, Professor, Faculty of Pharmacy

Aix-Marseille Université

  • François Devred, Professor in Biophysics, Faculty of Pharmacy
  • Sandrine Alibert, Assistant Professor, Pharmaceutical Chemistry Department of the Faculty of Pharmacy
  • Florence Gattacceca, Associate Professor in Pharmacokinetics

University of Tübingen

  • Frank Böckler, Professor for Medicinal Chemistry and Drug Design

University of Bucharest

  • Carmen Chifiriuc, Professor, Department of Botany and Microbiology, Faculty of Biology
  • Luminita Marutescu, Associate Professor, Department of Botany and Microbiology, Faculty of Biology
  • Eliza Oprea, Associate Professor, Department of Botany and Microbiology, Faculty of Biology
  • Gratiela (Pircalabioru) Gradisteanu, Senior Researcher, Research Institute of Bucharest
  • Miruna Stan, Associate Professor, Department of Biochemistry and Molecular Biology, Faculty of Biology
  • Elena Ionică, Associate Professor, Department of Biochemistry and Molecular Biology, Faculty of Biology
  • Alexandru Grumezescu, Professor, Politehnica University of Bucharest
  • Mihaela Gheorghiu, Senior Researcher - Inst Biodynamics, Bucharest