RICT 2018 Interfacing Chemical Biology and Drug Discovery

Jul 4 – 6, 2018 · Strasbourg, France

The French Medicinal Chemistry Society (Société de Chimie Thérapeutique - SCT) is pleased to invite you to Strasbourg, France on July 4-6, 2018 for the 54th edition of the International Conference on Medicinal Chemistry (RICT 2018).

Two of our posters have been selected for the poster presentation for the symposium RICT 2018.

P136 SPROUTING OUT NEW IDEAS FROM KNOWLEDGE GROUND

We present a platform supporting the design of novel compounds by collecting the right amount of data into a unified design space. Our platform, Marvin Live, provides an integrated solution, and combines raw data sources, predictive models and digested information into a single application. Besides, it efficiently supports streamlined design and triage of the hypothetical compounds. Without this list being exhaustive, the integrated knowledge includes physicochemical descriptors, combined metrics like the CNS MPO score, basic modeling capabilities and matched molecular pair (MMP) analysis. Visualizing data pre-processed by matched molecular pair analysis in straightforward, and conveniently transformed form has high impact on rational design. In this study we present a solution how MMP analysis can be applied to extend chemical intuition with computer-aided approach. This hypothetic study shows the potential evolution of a compound idea from the reference compound to a synthesis candidate through an example discovery project on hERG dataset. Data was extracted from ChEMBL [1] to mine chemical and related data and to generate matched molecular pairs. Fragmentation and matched pair generation were performed using MMPDB [2], whereas post-processing and visualization were implemented within the framework of Marvin Live. The “smart assistant” capability presented here is nourished by available knowledge and is designed to improve decision-making on what kind of compounds to design or synthesize next.

[1] https://www.ebi.ac.uk/chembl/ [2] https://github.com/rdkit/mmpdb

P168 CHEMICALIZE - CHEMINFORMATICS IN THE CLOUD

Chemicalize is an online cheminformatics platform providing a wide range of commonly used cheminformatics tools like chemical structure drawing, structure to name and name to structure conversion and physico-chemical property predictions (logP, logD, pKa, logS etc.). The features can be instantly used from the intuitive web UI, furthermoe API access and embeddable web components are also available for professional users. Chemicalize offers convenient and reliable cheminformatics background for individuals, resource groups and SMEs.

The congress will be devoted to “Interfacing Chemical Biology and Drug Discovery” and the main topics will be:

  • New opportunities for metabolic and cardiovascular diseases
  • New breakthroughs in GPCR structure, function and their impact on drug discovery
  • New modalities for challenging targets in drug discovery
  • Chemical biology in drug discovery: visualizing biological processes
  • Tackling challenges in drug delivery and formulation
  • Case studies: from target validation to novel drugs (all therapeutic areas included)
  • As for previous editions of RICT, the scientific committee will ensure the high quality and diversity of the scientific programme together with the accessibility of the meeting to PhD/post-doc and local Master students. For the latter, an advantageous registration fee is proposed. Moreover, a special career session will be organised with industrial and academic participants.

During the meeting, you will have the opportunity to listen to Prof. Shankar Balasubramanian (Univ. of Cambridge), recipient of the 2018 Paul Ehrlich Award, awarded for his outstanding contributions to medicinal chemistry.

Furthermore, the Pierre Fabre Award for Therapeutic Innovation will be attributed to a researcher having accomplished a decisive action or made a discovery contributing to a therapeutic innovation. In addition, a poster session will provide the opportunity for all participants to present their current results. “Best poster” prizes will be attributed at the end of the meeting.

The scientific programme of RICT 2018 will start on Wednesday at 09:00 and will end on Friday at 13:30.