Computer-Aided Drug Design

Overview

This workshop aims to present the basics of Computer-Aided Drug Design (CADD), taking examples from different therapeutic areas and introducing appropriate mostly freely accessible tools. Participants will learn to perform and analyze real-world cases of tridimensional biomolecular visualization, ligand-protein docking, ligand-protein co-folding, ligand-based virtual screening, protein target prediction, small-molecule property calculations and bioisosteric design.

Throughout the course, we will use powerful, yet simple and intuitive professional tools, commonly employed in molecular modelling, drug design, and bio- and chemo-informatics. In-house original CADD technologies and resources developed at SIB, combined with third-party software will be employed. The lectures and practices will be conducted by the scientific developers of the SIB resources, who will be available to discuss individual research needs of the participants.

Audience

This course is designed for PhD students, postdoctoral and other researchers in the life sciences from both academia and industry who are interested in drug design.

Learning outcomes

At the end of the course, the participants are expected to:

• display biomacromolecules in 3D, analyze ligand-protein complexes and produce high-quality images and interactive sessions with UCSF ChimeraX
• perform molecular docking with the SwissDock webtool and analyze interactions at the atomic level in ChimeraX
• perform ligand-based screening on-line using SwissSimilarity
• estimate the most probable protein targets of bioactive small molecules with SwissTargetPrediction
• compute ADME, physicochemical, pharmacokinetic, druglikeness and related properties of molecules with SwissADME
• perform bioisosteric design for an educated selection of molecular replacements in the context of lead optimization or scaffold hopping using SwissBioisostere
• predict structures of biomolecular complexes using co-folding tools such as AlphaFold and Boltz

Prerequisites

Knowledge / competencies

• Basic knowledge in biology
• Basic knowledge in chemistry.

Technical

A Wi-Fi enabled laptop with two programs installed: UCSF ChimeraX and a web browser (recent version of Firefox or Chrome). Please click HERE to install the latest production release of UCSF ChimeraX. There will be access to the eduroam and guest WiFi network.

Schedule - CET time zone

Tentative program

Day 1 9:15 - 17:15

Day 2 9:15 - 17:15

Day 3 9:15 - 17:15

Application

The registration fees for academics are 300 CHF and 1500 CHF for for-profit companies.

You will be informed by email of your registration confirmation. Upon reception of the confirmation email, participants will be asked to confirm attendance by paying the fees within 5 days.

Applications close on 28/09/2026. Deadline for free-of-charge cancellation is set to 28/09/2026. Cancellation after this date will not be reimbursed. Please note that participation in SIB courses is subject to our general conditions.

Venue and Time

This course will take place at the University of Bern.

The course will start at 9:15 CET and end around 17:15 CET.

Precise information will be provided to the registered participants in due time.

Additional information

Coordination: Valeria Di Cola, SIB Training Group.

We will recommend 0.75 ECTS credits for this course (given a passed exam at the end of the course).

You are welcome to register to the SIB courses mailing list to be informed of all future courses and workshops, as well as all important deadlines using the form here.

Please note that participation in SIB courses is subject to our general conditions.

SIB abides by the ELIXIR Code of Conduct. Participants of SIB courses are also required to abide by the same code.

For more information, please contact training@sib.swiss.