OVERVIEW

The course is developed with theoretical and practical lessons. The main topics of the course are focused on in silico evaluation of pharmacokinetic and safety properties of potential drug candidates, in order to identify the most promising and drug-like compounds along the drug discovery process.

AIMS AND CONTENT

LEARNING OUTCOMES

The course aims to provide a basic understanding about computational methods, databases and bioinformatic techniques, devoted to in silico explore drug-candidates. Theoretical and experimental lessons will be developed, via in silico simulations. This approach is expected to improve knowledge-based abilities in drug-candidates in silico evaluation.

AIMS AND LEARNING OUTCOMES

The course consists of lectures and practical simulations focused on the available online resources and software to explore the main pharmacokinetic properties of drugs. The course aims to provide a basic understanding of the strategies to optimize the drug candidate bioavailability, metabolism and safety profile. In silico strategies allow to preliminary evaluate and to assess the most drug-like derivatives thanks to prediction of the related pharmacokinetic and toxicity parameters.

At the end of the course, the student will be able to create databases for the analysis of ligands and bioactive compounds and perform structural similarity analysis via online resources and specific ligand analysis methods.

The student will perform similarity analyses using online platforms and ligand-based approaches and will be able to select specific databases to guide the identification of bioactive compounds, according to the case study. The student will be able to propose methods to evaluate in silico the pharmacokinetic and safety properties of the compounds under investigation, and to analyze compounds using molecular docking simulations exploring their behavior toward cytochromes, the hERG protein, and plasma proteins.

PREREQUISITES

No specific prerequisites are required.

TEACHING METHODS

The course is developed with theoretical and practical lessons. Free online platforms and informatic tools will be exploited to analyze pharmacokinetic properties of drug-like compounds. Practical simulations will be performed along the course and individually out of the lessons. The results will be discussed at the end of the course and during examination.

SYLLABUS/CONTENT

Theoretical and practical topics

• Computational methods to manage in silico drugs and biological targets. 
• Database and online resources to explore compounds libraries, proteins, drugs, as pharmacokinetic properties
•  in silico evaluation of the bioavailability and safety profile of drugs or candidates
• In silico evaluation of drug binding to plasmatic proteins and cytochrome substrate/inhibitor ability
• In silico prediction of toxicity events (hERG channel inhibition)

TEACHERS AND EXAM BOARD

LESSONS

LESSONS START

First semester

Class schedule

The timetable for this course is available here: Portale EasyAcademy

EXAMS

EXAM DESCRIPTION

The exam consists of an oral test where the approaches used in the practical exercises and the main contents of the teaching will be discussed.

ASSESSMENT METHODS

The examination includes an oral test and an evaluation of the student acquired ownership in terms of molecular modeling and bioinformatics strategies in designing drug-like compounds. Presenting the activities carried out in the form of practical simulations will allow for the assessment of the level of understanding of the proposed methods, also for specific case studies.