11th International Conference on Chemical Structures

May 27-31 2018, Noordwijkerhout
The Netherlands


Up to 4 free workshops will be held by several vendors of cheminformatics and molecular modeling software before (2 on Sunday) and after (2 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.

The following companies have already agreed to offer a workshop:

  1. Chemical Computing Group, Sunday, May 27th
  2. OpenEye, Sunday, May 27th
  3. Schrödinger, Thursday, May 31st
  4. Xemistry, Thursday, May 31st

Chemical Computing Group Workshop: Application of Matched Molecular Pairs to Interactive SAR Exploration

Sunday May 27th 2018, 15:00-17:00, NH Conference Hotel Noordwijkerhout, Room: Boston 13

Managing and analyzing structure activity/property relationship data in medicinal chemistry projects is becoming ever more challenging, with larger data sets and parallel development of different structural series. Tools and methods for the efficient visualization, analysis and profiling of structures therefore remain of deep interest.

The workshop will start with a presentation about the use of interactive MMP analysis and R-group profiling to enhance typical medicinal chemistry workflows by interrogating the SAR data, thereby guiding a medicinal chemistry campaign in its development.

The presentation will be followed by working through some real examples of the use of the new MOEsaic application, and some complementary capabilities in the MOE (Molecular Operating Environment) software system;

R-Group Profiles and Analysis / MOEsaic / MMP Analysis / Template-Forced Docking / Scaffold Replacement / MedChem Transformations

Trial copies of MOE can be provided; see www.chemcomp.com/Product-Free_Trial.htm


OpenEye Workshop: Orion - CADD on the Cloud

Sunday May 27th 2018, 15:00-17:00, NH Conference Hotel Noordwijkerhout, Room: Boston 15

The cloud will increasingly become the destination for a wide variety of tasks, in computational chemistry and elsewhere. In this workshop we will introduce Orion, OpenEye’s new cloud-native CADD platform. By seamlessly integrating almost limitless computing capacity with well validated workflows and powerful analysis tools Orion substantially increases the scale of problems that can be addressed and makes finding solutions to those problems easy for anyone.

In this workshop we will use Orion to address a frequent problem in medicinal chemistry – using protein structural knowledge to find new lead compounds from a large number of molecules and understanding how these active compounds interact with the protein binding site. To solve this problem effectively we will use a variety of approaches; docking at various levels of accuracy, re-scoring and pose refinement using higher levels of theory. This workflow will proceed from a pool of millions of molecules to produce a few 10’s of high probability candidates for experimental validation.

The ability to set up and monitor a large-scale calculation on the cloud, analyse its results, share that analysis and make decisions based on it, all through the same interface, a standard web browser, is extremely powerful. We will illustrate all these capabilities in the course of the workshop.


Schrödinger Workshop: Maximizing the impact of Computational Modelling on Drug Design

Thursday May 31th 2018, 14:00-16:00, NH Conference Hotel Noordwijkerhout, Room: Boston 13

LiveDesign is a novel platform delivering cheminformatics and expert computational models side by side in a highly collaborative and intuitive web-based tool. By presenting experimental data alongside predictive data and models, a broad range of scientists can drive new ideas by asking the key questions and easily exploring chemical space.

In this workshop we will introduce LiveDesign in the context of real-world medicinal chemistry workflows. This will range from rapid querying of the existing SAR, through to graphical exploration of experimental and predictive data to aid profiling and prioritization of new ideas. Embedded 3D docking and pharmacophore model visualization is a key component of the LiveDesign platform and we will show how to make the most of this information. We will also show how the administration interface allows modelers to publish validated Glide1 docking models, for use in a selectivity study of COX1 and COX22. Finally we will show how new ideas can easily be pushed and pulled into Maestro for deeper analysis with more complex computational methods, for a truly cyclic workflow.

1. Friesner, R. A.; Murphy, R. B.; Repasky, M. P.; Frye, L. L.; Greenwood, J. R.; Halgren,T. A.; Sanschagrin, P. C.; Mainz, D. T., "Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein-Ligand Complexes" J. Med. Chem., 2006, 49, 6177–6196

2. Plount-Price, M. L.; Jorgensen W. L., “Analysis of Binding Affinities for Celecoxib Analogues with COX-1 and COX-2 from Combined Docking and Monte Carlo Simulations and Insight into the COX-2/COX-1 Selectivity” J. Am. Chem. Soc., 2000, 122 (39), pp 9455–9466


Joint Xemistry & KNIME Workshop: Chemistry Data Workflows – Leveraging Explorative Native KNIME Technology and Xemistry Custom Nodes

Thursday May 31th 2018, 14:00-16:00, NH Conference Hotel Noordwijkerhout, Room: Boston 15

The KNIME software has quickly become a prime player in the chemistry data processing arena. Additional chemistry capabilities are continuously added – as built-in support features, packaged standard nodes, and third-party vendor offerings.

Xemistry and KNIME will present a joint workshop highlighting new chemistry-related developments in and around the KNIME software.

In the first part, Daria Goldmann of KNIME will explain and demonstrate new core chemistry features and interactive analysis and exploration capabilities which support the implementation of reproducible KNIME workflows for chemistry data.

In the second part, Wolf Ihlenfeldt of Xemistry introduces the CACTVS KNIME node builder environment – for those occasions where you need a custom chemistry data processing node which is not available as a turnkey solution, and you really do not want to dig into the intricacies of native KNIME Java development.