Drug design and discovery
Explore the various processes of design discovery and development of new drugs, with emphasis on the methodologies of rational design of low molecular weight bioactive molecules← Back to courses
- CIVIS focus area
- Open to
- Field of studies
- Medicine and Health
- Natural Sciences and Mathematics
- CIVIS Hub 3
- Course dates
- March - June 2022 & 4 - 8 July 2022
The Drug Design and Discovery course will provide insights on different aspects of the drug discovery process, mainly focusing on the study of the interaction between pharmacologically interesting targets and small molecules, either by biophysical methods or computational chemistry approaches.
Through lectures and laboratory exercises, students will be introduced to the different scientific approaches applied in the successive stages of development and design of new drugs, and the role and importance of different factors to achieve the desired result.
The course will cover an introduction to molecular interactions and thermodynamics, animal models and cell-based assays, biophysical assays for high-throughput screening DSC, DSF, ITC, SPR, NMR, X-ray crystallography, recent advances in Molecular simulations, drug design, (3D-)QSAR and virtual screening.
It will also cover basic principles for lead discovery and optimization, ADME properties, and Pharmacokinetics. Interdisciplinary topics related to Clinical Trials, Regulatory issues and Patent writing and Applications will be also lectured.
Main topics addressed
- Molecular Interactions, Thermodynamics in Drug Discovery, Drug Discovery Process and Technologies, Fragment Based Drug Discovery, Hit to Lead Optimization, The molecular drug space selection and optimization
- Biophysical assays for high throughput screening or characterization of interactions : Microcalorimetry ITC & DSC, nanoDSF, Analytical UltraCentrifugation, Surface Plasmon Resonance, NMR, Xray Crystallography
- Cellular and animal models for preclinical screening and toxicity studies
- Virtual Screening, Pharmacophore modeling, QSAR
- Clinical Trials, Regulatory Affairs, Patent writing and application
- Practical Workshops
- DSF in High Throughput Screening
- Gastroplus ADMET predictor to screen gastro-intestinal absorption and metabolism properties
- 3D QSAR practical course
- NMR practical course
At the end of the course, the student will be able to develop critical thinking about the various factors that determine the ensemble of the molecular characteristics for a potential drug as well as in the management of key research questions that may arise in his/her later career. At the end of the summer school, the student is expected to have developed critical thinking which will allow him to
- Have a complete picture of the stages and techniques related to the design and development processes of new drugs
- Have a substantial understanding of the interactions between bioactive molecules and pharmacological targets at the structural and atomic level
- Have an understanding of the interdisciplinary theoretical background of the methodologies used for the biological evaluation of candidate drugs
- Be able to evaluate scientific data and experimental results
- Be able to suggest ways of solving scientific questions related to the rational design of medicines
- Be able to communicate easily the knowledge acquired in the context of the preparation of the bibliographic review assigned as well as to be able to answer relevant questions
- Acquire relative independence in terms of further deepening in the cognitive fields of the sciences related to the taught methodologies
- Be able to use this knowledge to complete the tasks assigned to them and solve problems that require critical thinking
|Language: English (B2)
|Location: Athens, Greece
|Contact: Emmanuel Mikros - firstname.lastname@example.org
|N° of CIVIS scholarships: 20*
*20 CIVIS scholarships will be offered to support selected students' travel and subsistence expenses.
This CIVIS course is organised as follows:
- Online lectures will take place once a week, every Friday for 3 hours, from March to June 2022.
- A summer school will be held from 4 to 8 July 2022 in Athens, Greece, hosted by the National and Kapodistrian University of Athens.
During the first semester of online lectures, students will be assigned a review paper that will be presented on the last day of summer school.
During the summer school week, hands-on training in four different Laboratory and Computational aspects of Drug Discovery will be offered. The workshops will combine theory and practice, promoting discussions and the exchange of ideas between students and professors involved. A key-note speech has been also foreseen to be given online, while the students will visit the Pilot Plant unit of the Department of Pharmacy National and Kapodistrian University of Athens.
Click here to discover the detailed programme.
This blended mobility course is open to Master's and PhD students at the nine CIVIS member universities.
A B2 level of English is required.
Applicants should submit their CV, a recommendation letter (click here to find a structured recommendation letter) as well as a copy of their University records, in English and in PDF format. Applications are to be sent to Emmanuel Mikros (email@example.com) by 31 January 2022.
Selected students will be notified on 11 February 2022.
Students will be assessed based on:
- their performances during workshops
- the quality of their presentations
Emmanuel Mikros, Chemist, Professor in the Pharmaceutical Chemistry University of Athens. Ph.D in Chemistry (Université Paris-Sud,1988). Research Fellow at the Universität zu Lübeck, (Germany), and at INRA, Nantes, (France). Awarded the DAAD and Marie Curie Fellowships. Co-author of 155 peer-reviewed scientific publications (H-factor 36). Invited professor in Vienna University and the University of Nice. He has participated in over 20 funded research projects by National and EU organisms. He is president of the Hellenic Society of Medicinal Chemistry and a member of the EFMC council. Invited speaker in more than 45 international and national meetings and universities, he has also participated in the organising committee of 13 international and national scientific congresses. Prof. Mikros leads a research group focused on NMR spectroscopy, NMR based Metabolomics, Drug Discovery, Structure-Based Drug Design.
Rino Ragno, Professor of Medicinal Chemistry at the Pharmacy and Medicine Faculty, Sapienza University of Rome where is in charge to teach (computational) medicinal chemistry at bachelor, master and PhD level. Since 1999, he started a new med chem design lab (www.rcmd.it) with the aim to apply computational methodologies in the field of medicinal chemistry. He published 139 international papers. Awarded by the Italian Chemical Society - Italian division of medicinal chemistry for its research in medicinal chemistry. He is in charge of leading the Sapienza MOOC Team. The main fields of the research are:
- Computational Medicinal Chemistry;
- Development of new QSAR and 3-D QSAR methods;
- Extraction, analysis and biological activity of essential oils;
- Development of scientific web sites (www.3d-qsar.com and eo.3d-qsar.com).
François Devred, Professor in Biophysics, in the Faculty of Pharmacie of Aix Marseille University. Gormer student of the Ecole Normale Superieur of Cachan in Biochemistry, he obtained a Ph.D in Oncology from Université de la Méditerranée (Aix Marseille II) in 2002. Post doc in the department of Molecular Pharmacology, Albert Einstein College of Medecine, New York. He the Faculty of Pharmacy in 2004. Knight in the order of the Academic Palms (2016) he is vice dean of the Faculty of Pharmacuy in charge of Communication and International relations. Co-author of 41 peer reviewed scientific publications (H-factor 15). He has participated in 15 funded research projects by National and EU organisms. Co leader of the team Cytoskeleton and Physiopathology in the InstituTe of NeuroPhysiopathology (INP) and in charge of the Plateform Interactome Timone (PINT), Pr François Devred developp a research focused on the use of biophsyical methods such as ITC and DCS microcalorimetry and nanoDSF, for conventional and non-conventional / clinical uses.
Frank Böckler, Pharmacist, Professor for Medicinal Chemistry and Drug Design, Eberhard Karls University Tuebingen. Ph.D. in Medicinal Chemistry with summa cum laude from Friedrich-Alexander University Erlangen-Nuremberg (2004). Short term research stays include ETH Zurich (Switzerland) and Philipps University Marburg (Germany). He joined Prof. Sir Alan R. Fersht at the MRC Center for Protein Engineering in Cambridge (UK) in 2006. Offered/awarded a DAAD, DFG, MRC CDA and Marie Curie Intra-European Fellowship. In 2008, he was appointed as Professor (W2tt) for Bioanalytics at Ludwig-Maximilians University (LMU) Munich (Germany). In 2010, he moved as W3 Professor to Eberhard Karls University Tuebingen, where he now heads the Laboratory for Molecular Design & Pharmaceutical Biophysics. Since 2014, he is a member of the Center of Bioinformatics. In 2019, he became a member of the Interfaculty Institute for Biomedical Informatics (IBMI). He is co-author of 62 peer-reviewed scientific publications (H-index 30) and invited a speaker in more than 55 international and national meetings and universities. Prof. Boeckler serves as a member of different Scientific and Editorial Advisory Boards. In 2015 he has joined the team of editors of Thieme’s RÖMPP Encyclopedia covering the area of Pharmacy and Medicine. Since 2016 he serves as Editor-in-Chief for the journal Drug Design, Development and Therapy (Dovepress, JIF 2020: 4.162). He has received multiple awards, including the Klaus-Grohe prize in Medicinal Chemistry, as well as the European Federation of Medicinal Chemistry (EFMC) Young Medicinal Chemist in Academia Prize (2016). Prof. Böckler leads a research group focused on Molecular Interactions, e.g. Halogen Bonds (XB), as well as Structure- and Fragment-based Drug Discovery on predominantly oncological targets (p53, MDM2/X, kinases, epigenetic targets).
Sandrine Alibert, Pharmaceutical Chemist, Assistant Professor in Medicinal Chemistry, Pharmaceutical Chemistry Department of the Faculty of Pharmacy of Aix Marseille University. PhD in Medicinal Chemistry from Université de la Méditerranée (Marseille, France) in 2002. Co-author of 27 peer-reviewed scientific publications (h-index 14). She is an elected member of the scientific council of the Faculty of Pharmacy and the Graduate School of Chemical Sciences (Marseille, France). She is member of the French Association of Teachers in Medicinal Chemistry (AFECT), Association of Physical Chemistry and Inorganic Chemistry Professors (AECCPCM), French Medicinal Chemistry Society (SCT) and the European Federation for Medicinal Chemistry (EFMC). Her research activities are focused on Drug Design in the Inserm research unit U1261, Membranes and Therapeutic Targets (Marseille, France) for the valorization of natural products acting on membrane transporters involved in antibiotic resistance.
Florence Gattacceca, pharmacokinetics expert, associate professor in pharmacokinetics at Aix-Marseille University since 2017, assistant professor in pharmacokinetics at Montpellier University from 2007 to 2017, received her PhD in Toxicology from University Paris-Est Créteil in 2004.Co-author of 26 peer-reviewed scientific publications (h-index 12). She was a visiting scientist at Northeastern University, Boston, USA, in Pr Amiji's lab, in 2012-2013. Board member (2016-2021), secretary (2019) and president (2020) of GMP (Group of Metabolism and Pharmacokinetics). Pharmacokinetics expert at ANSM (French national drugs agency) since 2016. Member of the COMPO (Computation pharmacology and clinical oncology) team. Her research focuses on treatment optimization and individualization through pharmacometrics, in clinical practice and for the development of small molecules and nanomedicines.
Luminita Marutescu, Biologist, Associate Professor in Microbiology and Immunology, University of Bucharest, holds a PhD in Microbiology (2010, University of Bucharest), H-index 13, co-author of 80 peer-reviewed scientific publications, more than 50 of the published papers are investigating the development of novel antimicrobial strategies. Main focuses: investigation of microorganism’s interaction with potential antimicrobial agents (chemical agents and ecological alternatives for antibiotics: plants extracts) by using integrative approaches: conventional microbiology techniques, fluorescence microscopy and flow cytometry for a comprehensive understanding of the antimicrobial mechanisms as well as for activity- structure correlations, assessment of cellular toxicity induced by drugs, evaluation of drug-induced reactive oxygen species production in leukocytes. She is vice-president of the Romanian Association of Cytometry. She participated in 29 national and 4 EU projects.
Bogdan P. Amuzescu
Bogdan P. Amuzescu, MD (1991), PhD (2003) researcher of ion channel biophysical properties. Fellowships at Katholieke Universiteit Leuven (2000-2003), application scientist at Cytocentrics Biosicence GmbH (2014-2015). Currently associate professor at Dept. Biophysics & Physiology, Faculty of Biology, University of Bucharest. Managerial experience: advisory board member of the Romanian Society of Neuroscience (2004-2012), Romanian Society against Epilepsy (since 2015). Research of biophysical and pharmacological properties of ENaC/Deg and TRP channels, mathematical modeling of complex biological systems, applied research in cardiac electrophysiology and cardiac safety drug testing. Expert reviewer for journals like European Journal of Pharmacology. Author of over 25 research articles, 6 books or book chapters. Member of Biophysical Society, AAAS, FENS, and other scientific societies.
Miruna Stan, Biochemist, Lecturer of Metabolism, Enzymology and Toxicology, University of Bucharest, received her PhD in Nanotoxicology from University of Bucharest in 2015. Co-author of 54 papers in ISI journals, 2 book chapters (H-index 17). Since 2019 she serves as Guest Editor for a special issue in Materials journal. She participated in 15 national and 5 EU projects. Her research focuses on nanotoxicology (cytotoxicity assessment of various materials and particles with biomedical properties and of the dynamic analysis of cellular processes and nano-bio-molecular interactions), tissue engineering, nanotechnologies, phytomedicine, pharmacokinetics, drug delivery systems using integrative approaches: 2D and 3D cell culture models, immunofluorescence, confocal microscopy, SDS-PAGE, Western blot and zymography.
Gratiela (Pircalabioru) Gradisteanu
Gratiela (Pircalabioru) Gradisteanu graduated from the University of Bucharest, Faculty of Biology with a Bachelor Degree in Biochemistry (2009) and holds a Master’s Degree in Microbial Biotechnology and Genetics (2011). She started her research career in 2011 as a Research Assistant at Conway Institute, University College Dublin, Republic of Ireland. She has participated in 5 European projects and has had 3 international scholarships: for Master Studies (Democritus University, Greece, 2010), for PhD studies (University College Dublin, Ireland, 2011-2015) and a postdoctoral fellowship (University College Dublin, Ireland, 2015-2016). Since 2016, she is a Research Fellow at ICUB (Research Institute of University of Bucharest) and has been actively involved in several national and international projects. Main research focuses: biocompatibility, biomaterials and tissue engineering, microbiome changes in diabetes and metabolic syndrome, in vivo and ex-vivo investigation of host-pathogen crosstalk during the infectious process, oxidative stress in health and disease, assessment of the antimicrobial activity of novel antimicrobial compounds, SARS-CoV-2 diagnostic and -omic technologies.
Dr Panagiotis Marakos
Dr Panagiotis Marakos graduated from the School of Pharmacy of the National and Kapodistrian University of Athens (1982) and received his PhD in Pharmaceutical Chemistry (1987) from the same University. He was elected Lecturer (1989), Assistant Professor (1994), Associate Professor (2003) and Professor (2009) of Medicinal Chemistry at the School of Pharmacy of NKUA. In the meantime, he spent one year (1994) as visiting research investigator at the University of Ann Arbor, Michigan (USA). He teaches courses of Medicinal Chemistry for undergraduate and graduate Pharmacy students. His research interests include the design, synthesis and pharmacological activity evaluation of new compounds as potential cytotoxic and antiviral agents and he has contributed to 80 publications in international peer-reviewed Journals. His research activity has been funded by national and international programs.
Dr Nicole Pouli
Dr Nicole Pouli graduated (1984) from the School of Pharmacy of the National and Kapodistrian University of Athens. She received PhD in Pharmaceutical Chemistry (1988). She worked for two years (1988-1989) at "Cosmetia Ltd", Athens, Greece. In June 1990, she joined as Faculty member the University of Athens, and in December 2011, she was elected Professor of Medicinal Chemistry. She is currently involved in courses of Medicinal Chemistry for undergraduate and graduate students. She is the author or co-author of 5 International Patents and of approximately 75 scientific papers concerning the design, synthesis and pharmacological evaluation of new compounds with anticancer or antiviral activity.
Dr. Dimitris Roukounas
Dr. Dimitris Roukounas, European Patent Attorney, holds a BSc in Chemistry from the University of Novi Sad and a PhD in Medicinal Chemistry from the University of Leeds. He began his patent career in 2001 at a major Greek pharmaceutical company, where he set up and managed its patent department. In 2006 he passed the European Qualifying Examination, thus becoming a European Patent Attorney. He established a private practice firm in Athens in 2007, which provided patent-related services to domestic and international clients. In 2012 he relocated his firm to Munich. Dr. Roukounas has particular expertise in the pharmaceutical field. In this respect, he has advised numerous companies on the development of generic pharmaceutical products. Other technical areas of his practice include life sciences, organic chemistry, cosmetic products, and medical devices. He is a member and former chairman of Examination Committee III (paper D) of the European Qualifying Examination at the European Patent Office.
Dr Maria Halabalaki
Dr Maria Halabalaki Asst. Professor, Division of Pharmacognosy and Natural Products Chemistry, Department of Pharmacy, National and Kapodistrian University of Athens (NKUA). To date, she has been the author of more than 115 papers in peer-reviewed journals and her work has been also presented in more than 60 international conferences. Also, she belongs to the coordinating team of several EU (>20) and National (>40) research programs. In 2015, she was awarded with Egon Stahl in silver, an EU medal, recognizing and promoting young scientists working in the field of Pharmacognosy (Pharmaceutical Biology) and Analytical Phytochemistry. The recent years, her scientific interests focus on the development and application of analytical methods for qualitative and quantitative characterization of plant extracts, foods, nutraceutical, cosmeceuticals; dereplication methods; quality control aspects; quantification of small molecules in biological fluids; metabolomics approaches for the discovery of biomarkers; and investigation of the mechanism of action of small molecules and metabolization studies.
Dr Vassilios Myrianthopoulos
Dr Vassilios Myrianthopoulos studied pharmacy at the University of Athens, Greece. He received his PhD in 2010 from the same institute, working on rational design of small-molecule inhibitors of disease-relevant kinases with emphasis on molecules related to natural products. A part of his thesis was done at the Structural Genomics Consortium, University of Oxford, in the group of Professor Stefan Knapp. Among others, he has contributed to the development of two chemical probes, 6BIO and (R)-CR8, selectively targeting kinases GSK3β and CK1, respectively. From 2010 to 2018 he worked as a postdoctoral research fellow and a teaching associate in the Pharmaceutical Chemistry laboratory, University of Athens. His current research interests are focused on the combination of theoretical calculations and biophysical methodologies such as X-ray crystallography and fluorimetry for efficient hit identification and lead optimization, with special emphasis on the thermodynamic role of solvent in the drug-target interaction events. He has an ongoing collaboration with research institutes including the Structural Genomics Consortium of Oxford and Goethe Universität of Frankfurt toward the discovery and optimization of small molecules as potent and selective inhibitors of proteins involved in signalling pathways and cellular senescence including protein kinases, epigenetic modules and metabolic enzymes. In 2019 he was appointed as Assistant Professor in the Pharmacy Faculty.
Dr George Lamprinidis
Dr George Lamprinidis is a Laboratory Educational Staff at the Department of Pharmacy in the National & Kapodistrian University of Athens. He is an expert in Molecular Modeling Simulations, Computational Chemistry, Drug Design and Structural Pharmacology. His research activities mainly focus on Rational Drug Discovery using advanced and sophisticated Computational Tools, such as virtual screening of large chemical databases. He has also studied in-silico molecular recognition for several proteins such as the Estrogen Receptor, the PPAR receptor and Tyrosinase Receptor. He is a qualified person for using the most common molecular simulations software. He has more than 45 publications in peer review journals.
Dr. Dimitra Benaki
Dr. Dimitra Benaki studied Physics at the University of Ioannina and received her doctoral thesis on Biophysics from the Dept. of Biology, National and Kapodistrian University of Athens (NKUA) in 1999. She worked as a State Scholarships Foundation (IKY) fellow in the Dept. of Pharmaceutical Chemistry (NKUA) on the structure elucidation of peptides and hormones with NMR spectroscopy. For 10 years (2002-2012) she was a research fellow at the National Center for Scientific Research “Demokritos” working on the interactions of small molecules (including natural products) with Alzheimer’s disease peptide by means of NMR and CD, as well as on the structural characterization of radiolabeled drugs. Since 2012, she holds a Specialized Teaching Stuff position at the Dept. of Pharmaceutical Chemistry (NKUA) developing and applying chemometrics on biofluids and on tissues and cell extracts for the detailed investigation of disturbed biochemical pathways and the discovery of biomarkers for diagnosis and/or therapy of several diseases.
Prof. María F. Cano-Abad
Pharmacist, Lecture of Pharmacology, Pharmacology Department, Universidad Autónoma de Madrid. PhD in Pharmacology (Universidad Autónoma de Madrid 2000) Screening of drugs for the treatment of neurodegenerative diseases and ictus. Post-doctorate at the Padua University, (Italy), awarded Marie Curie Fellowships. Co-author of 42 peer-reviewed scientific publications (H-factor 15). She has participated in over 20 funded research projects by National and EU organisms. Dr. Cano-Abad is co-leader of a research group focused on neurodegenerative diseases and drug discovery. Her research interests focus on Intracellular Calcium signaling using genetically encoded probes to mitochondria matrix and endoplasmic reticulum. Neurodegenerative diseases, screening of neuroprotectant compounds.
Prof. Evangelos Terpos
Evangelos Terpos, MD, PhD is a Professor of Hematology and Director of Stem Cell Transplantation Unit in the Department of Clinical Therapeutics of the National & Kapodistrian University of Athens, School of Medicine, Athens, Greece. Dr Terpos has designed and participated as principal investigator in many important clinical trials (both company-sponsored and investigator initiated studies) in the field of multiple myeloma and other plasma cell neoplasms, including CAR-T cells and BiTEs. His research work was reported in more than 630 papers in peer-reviewed journals and Dr Terpos has more 27,000 citations and an h-index of 77 in ISI/Web of Knowledge and more than 40,000 citations and an h-index of 96 in Google Scholar. Dr Terpos is co-chairing the Bone Sub-Committee of the International Myeloma Working Group and the Guideline Subgroup of the European Myeloma Network. He is a member of the Education and Publication Committees of the International Myeloma Society, while Dr Terpos is also chairing the Greek Myeloma Study Group. He has given lectures at ASH, ASCO & EHA meetings, International Myeloma Workshops and in several national meetings. He is Associate Editor of HemaSphere (official journal of EHA) and member of the Editorial Board of Blood Cancer Journal, American Journal of Hematology and Haematologica.
Prof. Antonello Mai
Antonello Mai graduated in Pharmacy in 1984 at the Faculty of Pharmacy of the University of Rome "La Sapienza" with 110/110 cum laude. In June 1992, Dr. Antonello Mai obtained the title of PhD in Pharmaceutical Sciences. In 1998, he was appointed Associate Professor of Medicinal Chemistry and in 2011 Full Professor of Medicinal Chemistry at the Faculty of Pharmacy and Medicine, Sapienza University of Rome. He teaches courses of Medicinal Chemistry for the degree course in Medicinal Chemistry and Technology, Faculty of Pharmacy and Medicine at Sapienza, Rome. Antonello Mai is Chair Editor of "ChemMedChem" and Associate Editor of "Clinical Epigenetics" and "Journal of Enzyme Inhibition and Medicinal Chemistry". From 2004 to 2009 Prof. Mai was a member of the Executive Committee of the Pharmaceutical Chemistry Division of the SCI. From 2009 to 2014, he was a member of the Scientific Committee of the European School of Medicinal Chemistry. In 2015 he was a member of the Executive Committee of the European Federation of Medicinal Chemistry. The research activity of Prof. Antonello Mai, expressed in 345 publications, 8 patents, 6 book chapters and over 400 communications at conferences, can be referred to four fundamental sectors: a) design and synthesis of small molecules as modulators of epigenetic targets; b) research on active substances on the nervous central system; c) research on substances with antiviral activity; d) research on substances with antibacterial, antimicobacterial and antifungal activity. Last interests involve epi-polypharmacology and the use of epi-drugs in parasitic diseases.
Prof. Pietro Matricardi
Pietro Matricardi, Chemist, is Professor at the Department of Drug Chemistry and Technologies - Sapienza University of Rome. He achieved his M.Sc. (Degree) in Chemistry (1989) and his PhD (1993) at Sapienza University of Rome. In 2004 he joined the Department of Pharmaceutical Chemistry and Technologies, Sapienza University of Rome. He is currently professor of "Pharmaceutical Technology and Legislation" at the Faculty of Pharmacy and Medicine. He is also the head of the Degree Course in "Applied Pharmaceutical Sciences". His research activity is focused on the development of new polysaccharide-based materials for drug delivery and for tissue engineering applications. He published over 110 papers in peer-reviewed international journals, participating as a speaker at numerous conferences and writing a book and some book chapters. Pietro Matricardi is the former President of the CRS Italy Chapter (Controlled Release Society). He is also a member of the Society for Biohydrogels (member of the board of directors), ADRITELF (Association of Italian Teachers and Researchers of Technology and Pharmaceutical Legislation) and SIR (Italian Association of Rheology).