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Efficient SAR analysis and reporting for rapid compound optimization: A Discngine-Bayer success story
Discngine collaborated with chemists and data scientists at Bayer Crop Science to develop a solution that helps overcome the inefficiencies in Structure-Activity Relationship (SAR) report analysis and generation.
NEWSLETTER
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PRESS
Press Releases
Feb 1, 2023 - Discngine obtains the ISO/IEC 27001 certification for Information Security management! Read
Dec 22, 2022 - Chemical Computing Group acquires Discngine. Read
Jan 13, 2022 - Discngine partners up with ChemAxon to enhance its 3decision® platform for innovative Structure-Driven Drug Discovery! Read
May 12, 2020 - Discngine and LabVoice Announce Strategic Partnership. Read
Apr 6, 2020 - Discngine announces that Sosei Heptares will use its 3decision® software to create an unprecedented structural GPCR chemogenomics platform. Read
Sep 4, 2019 - Lundbeck selects Discngine’s 3decision® platform to leverage complex protein-ligand 3D structure data in the discovery of new treatments for brain diseases. Read
Apr 24, 2019 - Discngine and AbbVie, winners of the Innovative Practices Award at Bio-IT 2019! Read
Dec 11, 2017 - Discngine raises €1.1 million ($1.3M) in Series A funding round. Read
In the News
Feb 18, 2020 - 3decision® mentioned by mind Health [FR] : Quelles technologies pour aider à la mise au point des candidats médicaments? Read
Apr 18, 2019 - Winner of Bio-IT World’s Innovative Practices Award! Read
May 15, 2018 - Discngine receives €600,000 funding from Bpifrance. Read
Dec 14, 2018 - Funds raised by Discngine for advancement of its SaaS solution. Read
Oct 25, 2017 - LaBiotech.eu article about 3decision®
Scientific publications
Cheminformatics
Le Guilloux, Colliandre et al. "Mining collections of compounds with Screening Assistant 2.", Journal of Chemoinformatics, 2012
Le Guilloux, Colliandre et al. "Visual characterization and diversity quantification of chemical libraries: 1. Creation of delimited reference chemical subspaces", Journal of Chemical Information & Modeling, 2011
Colliandre, Le Guilloux et al. “Visual characterization and diversity quantification of chemical libraries: 2. Analysis and Selection of Size-Independent, Subspace-Specific Diversity”, Journal of Chemical Information & Modeling, 2012
Colliandre, et al. “e-Drug3D: 3D Structure Collections Dedicated to Drug Repurposing and Fragment-Based Drug Design”, BioInformatics, 2012
High content/throughput screening
Chabord et al. '"High throughput screening for inhibitors of REST in neural derivatives of human embryonic stem cells reveals a chemical compound that promotes expression of neuronal genes.", Stem Cells, 2013
Casagrande et al. "Effects of structurally related flavonoids on cell cycle progression of human melanoma cells: regulation of cyclin-dependent kinases CDK2 and CDK1.", Biochemical Pharmacology, 2001
Structure-Based Drug Design
Schmidtke et al. "Shielded hydrogen bonds as structural determinants of binding kinetics: application in drug design.", Journal of the American Chemical Society, 2011
Schmidtke & Barril "Understanding and predicting druggability. A high-throughput method for detection of drug binding sites", Journal of Medicinal Chemistry, 2010
Schmidtke et al. "MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories", Bioinformatics, 2011
Le Guilloux & Schmidtke "Fpocket: an open source platform for ligand pocket detection.", BMC Bioinformatics, 2009
Colliandre, et al. “Identification of New Nonsteroidal RORα Ligands; Related Structure-Activity Relationships and Docking Studies”, ACS Medicinal Chemistry Letter, 2013
Colliandre, et al. “Design, synthesis, and biological activity of pyridopyrimidine scaffolds as novel PI3K/mTOR dual inhibitors”, Journal of Medicinal Chemistry, 2014
Colliandre, et al. “Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities”, Nature Communication, 2016
Nicolas K. Shinada, Alexandre G. de Brevern, et Peter Schmidtke, « Halogens in Protein-Ligand Binding Mechanism: A Structural Perspective », Journal of Medicinal Chemistry 62, 2019
Heyndrickx W, Mervin L, Morawietz T, Sturm N, Friedrich L, Zalewski A, et al., “MELLODDY: cross pharma federated learning at unprecedented scale unlocks benefits in QSAR without compromising proprietary information.” ChemRxiv. Cambridge: Cambridge Open Engage; 2022; This content is a preprint and has not been peer-reviewed.
3decision mentioned:
Philip B. Cox, Rishi Gupta, “Contemporary Computational Applications and Tools in Drug Discovery”, ACS Medicinal Chemistry Letters, 2022