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Proceedings of the 11th International Conference on Chemical Structures

Edited by Gerard van Westen (Leiden University, The Netherlands) and Markus Wagener (Grünenthal, Germany)

The 11th International Conference on Chemical Structures (ICCS 2018) took playce on May 27-31, 2018. Building on past successes of this well-known conference series, the 2018 event offered a strong scientific program covering all aspects of cheminformatics, molecular modeling and computer-aided drug design. For this international event, the organizers sought oral and poster presentations of novel research and emerging technologies for the plenary sessions on the topics Cheminformatics Methods, Structure-Activity and Structure-Property Prediction, Structure-Based Drug Design and Virtual Screening, Analysis of Large Chemical Data Sets, Integration of Chemical Information, and Dealing with Biological Complexity.

New articles in the collection will be added here as they are published.


  1. Analysis of compound–protein interactions (CPIs) has become a crucial prerequisite for drug discovery and drug repositioning. In vitro experiments are commonly used in identifying CPIs, but it is not feasible ...

    Authors: Munhwan Lee, Hyeyeon Kim, Hyunwhan Joe and Hong-Gee Kim

    Citation: Journal of Cheminformatics 2019 11:46

    Content type: Research article

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  2. Over the last 5 years deep learning has progressed tremendously in both image recognition and natural language processing. Now it is increasingly applied to other data rich fields. In drug discovery, recurrent...

    Authors: Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Adriaan P. IJzerman and Gerard J. P. van Westen

    Citation: Journal of Cheminformatics 2019 11:35

    Content type: Research article

    Published on:

  3. Docking is commonly used in drug discovery to predict how ligand binds to protein target. Best programs are generally able to generate a correct solution, yet often fail to identify it. In the case of drug-lik...

    Authors: Célien Jacquemard, Malgorzata N. Drwal, Jérémy Desaphy and Esther Kellenberger

    Citation: Journal of Cheminformatics 2019 11:24

    Content type: Research article

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  4. Sodium-dependent glucose co-transporter 1 (SGLT1) is a solute carrier responsible for active glucose absorption. SGLT1 is present in both the renal tubules and small intestine. In contrast, the closely related...

    Authors: Lindsey Burggraaff, Paul Oranje, Robin Gouka, Pieter van der Pijl, Marian Geldof, Herman W. T. van Vlijmen, Adriaan P. IJzerman and Gerard J. P. van Westen

    Citation: Journal of Cheminformatics 2019 11:15

    Content type: Research

    Published on: