Up to three free workshops will be held by several vendors of cheminformatics and molecular modeling software before (2 on Sunday) and after (1 on Thursday) the official program of the joint conference. Participation in the workshops is free, but limited to regular participants of the conference. Registration to the workshops is mandatory and part of the electronic registration procedure. There are 40 seats available per workshop.

Chemical Computing Group

De novo design of novel compounds to meet multiple property constraints

Sunday 12 June, 15:00-17:00

The workshop describes SBDD workflows in drug discovery projects and encompasses a range of topics from pharmacophore query generation to protein-ligand interaction fingerprints. More specifically, the workshop will cover the application of pharmacophores in the context of protein-ligand docking, scaffold replacement and R-group screening. A method for querying a 3D project database will also be presented along with the generation and analysis of protein-ligand interaction fingerprints (PLIF).

KNIME

Using building blocks from vendor catalogs and KNIME Analytics platform to interactively enumerate and prioritize a virtual library

Sunday 12 June, 15:00-17:00

KNIME Analytics Platform offers an interactive environment to process your data. With the diverse array of open source and commercial life sciences extensions you can build cheminformatics applications.

In this hands-on workshop we will learn how to process chemical data based on a common cheminformatics problem: library enumeration. We will start by reading in and cleaning up a database of building blocks from a catalog. Then we will define a two-component reaction and filter the building blocks to match it. Next we will filter the products from any reference compounds or substructures. To visualize and interactively explore the products, we will teach you how to build a component which you can share and reuse in future workflows. Last, we will save the selected products to an Excel table.

On top of learning something new in KNIME, by the end of the workshop you will come out with a workflow you can adapt, reuse and share with you colleagues.

Xemistry

Reaction Processing with the CACTVS Toolkit

Thursday 16 June, 14:00-16:00

CACTVS is an universal scripting environment for chemical information processing with a large collection of unique capabilities. In this workshop, we will explore the CHMTRN engine of the toolkit for processing reactions in forward and retrosynthetic direction. CHMTRN was originally developed by Corey et al. as the knowledge base language of the LHASA retrosynthesis planner software. We have re-implemented and modernized a byte-code compiler for this language in clean-room fashion and integrated it as a subsystem of the toolkit. You can now leverage the knowledge base of thousands of reaction schemes originally coded for LHASA and put into public domain by the Lhasa company – and also access recent transform additions for medicinal chemistry methods added in the last decades. We will examine why this engine does far more than traditional library enumerators and similar tools – in various environments, including stand-alone Python scripts, as a Python module loaded into other applications, Jupyter notebooks and KNIME nodes.