10th International Conference on Chemical Structures
10th German Conference on Chemoinformatics

June 1-5 2014, Noordwijkerhout
The Netherlands

Workshops

Free workshops will be held by several vendors of cheminformatics and molecular modeling software before and after 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 (see registration page). There are 40 seats available per workshop.

The following companies offer a workshop:

  1. OpenEye, Sunday, June 1st, 15:00-17:00
  2. Certara, Sunday, June 1st, 15:00-17:00
  3. Chemical Computing Group, Thursday, June 5th, 14:00-16:00
  4. Cambridge Crystallographic Data Centre, Thursday, June 5th, 14:00-16:00

OpenEye Workshop: Combining methods to increase efficiency in virtual screening: a quantitative approach

Prediction of which method or tool will work best for a particular task is a common but difficult problem in computational drug discovery. We will introduce best practice methods for comparison of virtual screening methods, exemplifying them with examples of

i) Ligand-based screening with the extensively validated 3D shape-based tool ROCS

ii) Structure-based methods with the novel and effective OEDocking.

We will show how to select the single best performing method based on a set of retrospective experiments and how to assess the complementarity between methods based on measuring information recovery. We will also show how to reliably maximise the performance of ligand-based virtual screening tools by query optimization.

While the workshop will introduce the use of OpenEye’s tools ROCS (shape-based virtual screening and lead-hopping) and OEDocking (structure-based pose prediction and virtual screening), the methodology to be presented is completely general.

Certara Workshop: Optimizing compounds against multiple criteria using Muse Invention

Muse Invention is a molecular design workflow to accelerate the identification and optimization of lead candidates, and enable rapid, multi-criteria drug design. The workshop will demonstrate how to use multiple parameters as criteria to optimize molecule design in ligand- and structure-based approaches.

A hands-on training is possible for participants using laptops and arriving one hour before the workshop starts for installation and setup (Windows 7, Linux Redhat or CentOS). Each participant of the workshop will be eligible to obtain a free license valid for one month.

The upcoming feature for reaction driven de novo design using chemical reactions will be presented and discussed.

Further information is available at www.certara.com/products/molmod/muse or by contacting us at eu_support(at)certara.com

Chemical Computing Group Workshop: Scaffold Replacement and Fragment Based Drug Design

The course will focus on fragment-based drug design tools. Combinatorial fragment design and scaffold replacement in the receptor active site will be covered in detail, along with approaches for fragment linking and growing. A method for generating a series of closely related derivatives through medicinal chemistry transformations and the reaction based combinatorial builder will be presented. The use of pharmacophores and 2D/3D descriptors to guide drug design processes will also be discussed.

CCDC Workshop: The Use of Molecular Geometry Information in Drug Discovery

The Cambridge Structural Database (CSD) now contains experimental crystal structure information for more than 700,000 organic and organometallic compounds. The CSD System further contains knowledge-based libraries providing easy access to extracted information about intermolecular interactions (IsoStar) and molecular geometries (Mogul). This workshop will concentrate on showing how to search the CSD itself to derive and analyse molecular geometrical information, and on the use of Mogul in applications relevant to drug discovery such as verifying conformational studies and explaining conformational trends in bound ligands. We will also discuss new uses of this molecular geometry information in constraining explored docking solutions, aiding the determination of ligand geometries in macromolecular crystallography, and the derivation of 3D conformations solely from crystallographic knowledge.