All School and on-line courses lectures

On-line courses

Small molecule drug discovery, Dr. Jan Kriegl. September 29th, 2016

On-line chemoinformatics tools, Dr. Igor Tetko. October 13th, 2016

Chemoinformatics as a theoretical chemistry discipline, Prof. Alexandre Varnek. October 26, 2016

FreeWilson analysis and R-group QSAR model, Dr. Hongming Chen. November 2, 2016

* Compiling, curating and enriching biochemical data collections (only for BIGCHEM partners), Dr. Bernd Beck. November 16, 2016

Similarity Search, Dr. Uwe Koch. December 7, 2016

Chemical Space Networks and SAR visualization, Dr. Martin Vogt. January 11, 2017

Phenotypic screening, Dr. Ola Engkvist. February 1, 2017

* De novo design (only for BIGCHEM partners), Dr. Gisbert Schneider. February 22, 2017

Compound collection informatics, Dr. Thierry Kogej. March 8, 2017

Introduction to the Reference Interaction Site Model (RISM), Dr. Ekaterina Ratkova. March 22, 2017

Structure-Activitiy Modelling: QSAR, Uwe Koch. May 3, 2017

Machine learning for chemoinformatics, Dr. Francesca Grisoni. May 17, 2017.

Foundations of virtual screening: SAR landscapes, Prof. Jürgen Bajorath. June 7, 2017.

Structure-based virtual screening, Prof. Giulio Rastelli. June 21, 2017.

Computational Approaches for Target Prediction, Dr. Mahendra Awale. July 5, 2017.

Molecular de novo design through deep reinforcement learning, Dr. Marcus Olivecrona. September 6, 2017

In silico ADME, Dr. Susanne Winiwarter. September 21, 2017

Success stories of structure-based drug discovery, Dr. Ana Messias. October 11, 2017

CoMFA and MFTA methods and their use in drug discovery, Dr. Eugene Radchenko. November 8, 2017

Universal Maps of Drug Space, Dr. Dragos Horvath. November 22, 2017

Interactive 3D-Visualization of Chemical Space on the Web, Daniel Probst. December 6, 2017

A critical evaluation of the commonly used biochemical and cell-based assays Dr. Sheraz Gul. January 11, 2018

Virtual Reality in Drug Discovery, Dr. Jonas Boström. January 24, 2018

Interpretation of QSAR models, Dr. Pavel Polishchuk. February 7, 2018

Design of workflows to identify problem compounds from small molecule biochemical and cell-based screens Dr. Sheraz Gul. March 5, 2018

Target libraries: design and their role in drug discovery, Dr. Ivan Kondratov. March 21, 2018

* Virtual Screening in Chemical Accessible Spaces (only for BIGCHEM partners), Dr. Alexander Weber. April 4, 2018

* Deployment and practical, interactive use of QSAR-modeling in drug discovery (only for BIGCHEM partners), Dr. Nils Weskamp. April 18, 2018

* Uncovering pharmacological targets-phenotype links from chemical high-throughput screens (only for BIGCHEM partners), Dr. Mónica Campillos. June 13, 2018

* Application of MD-simulations in GPCR drug design (only for BIGCHEM partners), Dr. Christofer Tautermann. September 26, 2018

* Predictive Modelling in Cheminformatics: Model Selection and Model Assessment, Parts I (only for BIGCHEM partners), Prof. Knut Baumann. October 25, 2018

Role of Chemoinformatics in Modern Chemical Risk Assessment, Dr. Chihae Yang. October 29, 2018

* Predictive Modelling in Cheminformatics: Model Selection and Model Assessment, Parts II (only for BIGCHEM partners), Prof. Knut Baumann. November 7, 2018

In silico generation of novel, drug-like chemical matter using the LSTM deep neural network, Dr. Peter Ertl. November 21, 2018

Deep Learning (at AstraZeneca): Towards augmented design and automated design cycles , Dr. Christian Tyrchan. December 19, 2018

The quest for optimal design parameters in drug design, Johan Ulander. January 23, 2019

Virtual Screening in the exascale supercomputers era, Dr. Andrea Beccari. March 20, 2019

Algorithms in Chemoinformatics, Dr. Martin Vogt. May 15, 2019

How and why should we store chemical information ? Dr. Luc Patiny. May 29, 2019

* Development of Oral WDR5 Inhibitors: from Chemical Probe to First-in-Class Treatment of Leukemia (only for BIGCHEM partners), Dr.Gennady Poda. June 13, 2019.

First School: Introduction to Chemoinformatics. October 17-21, 2016

Big Data in Chemistry, Dr. Igor Tetko

Chemical reactions, Prof. Jean-Louis Reymond

Molecular descriptors, Dr. Dragos Horvath

* KNIME workflow (only for BIGCHEM partners), Dr. Nils Weskamp

* REACH and TOXCAST (only for BIGCHEM partners), Prof. Marc Cronin

* 2D and 3D pharmacophores (only for BIGCHEM partners), Prof. Thierry Langer

Chemoinformatics and drug design in SMEs, Dr. Uwe Koch

Introduction on drug discovery and development, Dr. Hongming Chen

Polypharmacology, Prof. Giulio Rastelli

Molecular graphs, Dr. Al Dossetter

Conformational analysis, Dr. Christof H. Schwab

* Role of structural biology in early drug discovery (only for BIGCHEM partners), Prof. Michael Sattler

Secure computation I, Prof. Serge Fehr

Secure computation II, Prof. Serge Fehr

Research Ethics and Researcher Integrity, Prof. Hella von Unger

Second School: Chemical Data Sources. April 19-21, 2017

GDB and the Chemical Space, Prof. Dr. Jean-Louis Reymond

3D pharmacophores for virtual screening, Prof. Dr. Gerhard Wolber

Large-Scale Predictive Drug Safety, Dr. Jordi Mestres

* Pharmacophores for scaffold-hopping (only for BIGCHEM partners), Prof. Dr. Gisbert Schneider

An overview of FDA approved small-molecule pharmacopeia , Dr. Dominique Douguet

New challenges in the management of chemical information, Dr. Luc Patiny

* Big data in chemical safety assessment, challenges and opportunities, (only for BIGCHEM partners) Dr. Manuel Pastor

Screening collection enhancement through open-innovation, Dr. Thierry Kogej

From molecules to molecular descriptors: theory and tips for real-world applications, Dr. Francesca Grisoni

* Chemical Database Auto-Generation Tools for Large-Scale Data-Mining (only for BIGCHEM partners), Prof. Dr. Jacqui Cole

Third School: Computer-Aided Drug Discovery. October 24-27, 2017

Generative Topographic Mapping: an universal tool for chemical data visualization and modelling, Prof. Alexandre Varnek

Machine learning concepts in chemoinformatics, Dr. Martin Vogt

From structural protein-ligand interaction maps to medicinal chemical modulators, Dr. Chris De Graaf

Molecular structure representation in chemoinformatics applications, Dr. Christof Schwab

New insights on the conservation of fragment binding mode, Prof. Esther Kellenberger

The European Lead Factory: Collaborative Drug Discovery and Big Data, Dr. Andrew Pannifer

Computational methods for discovery and design of new bioactive molecules: at the interface between molecular theories and machine learning, Dr. Maxim Fedorov

* Compound collections and their role in modern drug discovery (only for BIGCHEM partners), Dr. Ivan Kondratov

A medicinal chemistry guide to binding site comparison, (see publication) Dr. Oliver Koch

Thermodynamics and kinetics of drug-target binding through molecular simulations, Prof. Andrea Cavalli

From multi-level data to mechanistic details of biological systems in systems pharmacology, Prof. Corrado Priami

Fourth School: Chemoinformatics Strasbourg Summer School. June 25-29, 2018

Lecture on IP and Software by Mr. Damien Quelier and Mr. Jean-Jacques Kress

Emerging Big Data: Chemoinformatics-Driven View of Kinase Drug Discovery by Jürgen Bajorath

Cheminformatics in Drug Discovery, an Industrial Perspective by Hongming Chen

Integrated Strategy for Lead Optimization based on fragment growing : The DOTS (Diversity Oriented Target-focused Synthesis) approach by Xavier Morelli

The best practices of multilearning for (Big) data analysis by Igor Tetko

Conformational Sampling and Binding Affinity Prediction of Macrocycles by David Rinaldo

Tutorial 1: Data visualization, analysis and modeling using Generated Topographic Mapping by Gilles Marcou

Applications of machine learning and artificial intelligence to designing chemicals and materials with the desired properties by Alex Tropsha

* Computational Methods for Cheminformatics and Structure-Based Design by Matthias Rarey (only for BIGCHEM partners)

Covalent ligands : Challenges and approaches for docking and design by Christoph Sotriffer

De novo structure generation using inverse QSAR approach by Kimito Funatsu

Applicability domain and confidence in predictions : Towards a more formal framework by Thierry Hanser

State-of-the-Art in Chemical Reaction Characteristics Prediction Using Condensed Graph of Reaction by Timur Madzhidov

HTS-likeness : physicochemical parameters to create libraries by Pavel Polishchuk

Cheminformatics driven development of novel therapies for drug resistant prostate cancer by Artem Cherkasov

Why adaptively-built simple models using small datasets can be sufficient for chemical modeling by J.B. Brown (contact J.B. Brown for slides)

A Tiered Approach for Screening Chemicals for Biomagnification Potential in Humans by Alessandro Sangion

Online structure-based screening of purchasable approved drugs and natural compounds : retrospective examples of drug repositioning on cancer targets by Nathalie Lagarde

Molecular Dynamics Simulations : Theory and Applications in Drug Design by Hanoch Senderowitz

Machine learning applied to natural products - Lessons from Nature inspiring the design of new drugs by Peter Ertl

Deep learning : What makes neural networks great again ? by Igor Baskin

Adventures in Computer-Assisted Molecular Design by Thierry Langer

Fifth School at Mölndal (Sweden) site of AstraZeneca. May 6-10, 2019

Identification of Mineralocorticoid Receptor Modulators - from idea to CD by Dr. Anders Hogner (AZ)

Protein structures in drug discovery by Dr. Tove Sjögren (AZ)

* Computational approaches for flagging compounds prone to cause false readouts in biochemical assays (only for BIGCHEM partners) by Prof. Johannes Kirchmair (Univ. Bergen)

Graceful handling of large imbalanced datasets using Conformal Prediction by Dr. Ulf Norinder (SwedTox)

Drug discovery with high-throughput microscopy imaging and Deep Learning by Prof. Gunter Klambauer (Univ. Linz)

Predictive QSAR Models To Screen Potential Hazardous Chemicals Under REACH and Applicability Within The Industrial Context by Prof. Gilles Marcou (Univ. Strassbourg)

Drugging “The Undruggable” The Augmented Reality of Academia Drug Discovery by Prof. Artem Cherkasov

From basic research to product - examples of Fraunhofer research projects by Dr. Sheraz Gul (Fraunhofer)

Virtual Screening of Virtual Chemistry—a Practical Approach to Novelty by Dr. Jens Sadowski (AZ)

Predictions of Crystal Structures by Dr. Sten Nillson (AZ)

The Covalent Targeting of Cysteine Residues in Drug Discovery and its application to the discovery of Osimertinib (TagrissoTM) by Dr. Richard Ward (AZ)

Therapeutic proteins: similarities and differences with small-molecules by Dr. Leonardo De Maria (AZ)

Methods for predicting reaction selectivity by Prof. Per-Ola Norrby (AZ)

High Throughput Screening: Perils, Pitfalls & Process by Dr. Jarrod Walsh (AZ)

Automating Drug Discovery by Dr. Michael Kossenjans (AZ)

Statistics in preclinical studies: enabling ethical decisions by Peter Konings (AZ)

A glance at image analytics at AstraZeneca by Dr. Johan Kalrsson (AZ)

Lessons for entrepreneurship: A good team and a lot of luck by Rickard Wahlström Q&Q Labs AB, Jamie Smith (AZ BioHub)

Tech transfer - From University research to commercial success by Martin Friis-Mikkelsen (Saxocon) (AZ)

Bioinformatics application in drug discovery by Dr. Babak Alaei (AZ)