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 (only for BIGCHEM partners), 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 (only for BIGCHEM partners), Dr. Ola Engkvist. February 1, 2017

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

* Compound collection informatics (only for BIGCHEM partners), Dr. Thierry Kogej. March 8, 2017

* Introduction to the Reference Interaction Site Model (RISM) (only for BIGCHEM partners), 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. Video

* Foundations of virtual screening: SAR landscapes (only for BIGCHEM partners), Prof. Jürgen Bajorath. June 7, 2017. Video

* Structure-based virtual screening (only for BIGCHEM partners), Prof. Giulio Rastelli. Juni 21, 2017. Video

* Computational Approaches for Target Prediction (only for BIGCHEM partners), Dr. Mahendra Awale. July 5, 2017. Video

* Molecular de novo design through deep reinforcement learning (only for BIGCHEM partners), Dr. Marcus Olivecrona. September 6, 2017

* In silico ADME (only for BIGCHEM partners), 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 (only for BIGCHEM partners), 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 (only for BIGCHEM partners), Dr. Christian Tyrchan. December 19, 2018


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, Dr. Serge Fehr

Secure computation II, Dr. 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 (only for BIGCHEM partners), 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 (only for BIGCHEM partners), Dr. Dominique Douguet

New challenges in the management of chemical information, Prof. 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 (only for BIGCHEM partners), 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 (only for BIGCHEM partners), 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

Students reports

* ESR1: Raquel Rodríguez Pérez (only for BIGCHEM partners), University of Bonn

* ESR2: Oliver Laufkötter (only for BIGCHEM partners), AstraZeneca

* ESR3: Arkadii Lin (only for BIGCHEM partners), University of Strasbourg

* ESR4: Dipan Ghosh (only for BIGCHEM partners), Helmholtz Zentrum München

* ESR5: Laurianne David (only for BIGCHEM partners), University of Bonn

* ESR6: Josep Arús-Pous (only for BIGCHEM partners), University of Bern

* ESR7: Xuejin Zhang (only for BIGCHEM partners), ETH Zürich

* ESR8: Thomas Blaschke (only for BIGCHEM partners), AstraZeneca

* ESR9: Amol Thakkar (only for BIGCHEM partners), University of Bern

* ESR10: Michael Withnall(only for BIGCHEM partners), Helmholtz Zentrum München


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 speaker 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