News29. Juni 2022|AMD NewsProf. Rarey im Interview mit ACS c&en über Chemical Space TechnologieDie Juni-Ausgabe des News-Journals c&en der Amerikanischen Chemischen Gesellschaft (ACS) berichtet über die Navigation im chemischen Raum für die...3. Juni 2022|AMD NewsNew Paper: Calculating and Optimizing Physicochemical Property Distributions of Large Combinatorial Fragment SpacesFoto: Louis BellmannLarge collections of compounds are nowadays given in a combinatorial fashion since they are too large to be presented in an enumerated way...18. Mai 2022|AMD NewsDrei Awards für AG Rarey auf der GCCFoto: Stefan GüssregenDrei Mitglieder der Arbeitsgruppe Algorithmisches und Molekulares Design (AMD) von Prof. Dr. Matthias Rarey wurden auf der 17. Deutschen Tagung für...4. Mai 2022|AMD NewsNew Paper: ProteinsPlus: a comprehensive collection of web-based molecular modeling toolsFoto: Katrin Schöning-StierandThe ProteinsPlus (https://proteins.plus) web service is a steadily growing and developing collection of ready-to-use online tools for structure-based...3. Mai 2022|ZBH NewsAnschub für Data Science in den NaturwissenschaftenFoto: DESY/MayerDie Naturwissenschaften haben in den vergangenen Jahrzehnten mithilfe des Einsatzes von Computern große Fortschritte gemacht. Für die Entwicklung...Beitrag aus dem News-Kanal MIN13. April 2022|ZBH NewsVerlegung von zwei Stolpersteinen Bundesstraße 43Am 03. April wurden vor dem Haus in der Bundesstraße 43, in dem das Zentrum für Bioinformatik seinen Sitz hat, zwei neue Stolpersteine für Henriette...8. April 2022|AMD NewsNew Paper: Predicting structural features of proteins from deep-sea organismsPredicting molecular protein adaptations is a key challenge in protein engineering. In our recent publication we analyze adaptations of protein...6. April 2022|AMD NewsNew Paper: The Torsion Library - Semiautomated Improvement of Torsion Rules with SMARTScompareFoto: Patrick PennerThe Torsion Library - Semiautomated Improvement of Torsion Rules with SMARTScompare Torsion angles are the most challenging part of any molecular...27. Januar 2022|AMD NewsNew Paper: Interpretation of Structure–Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial IntelligenceNeural Networks have achieved high predictive performance in a variety of tasks related to Drug-Design. However their inherent black box character...21. Januar 2022|AMD NewsNew Paper: Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound CatalogsFoto: Louis BellmannComparison of Ultralage Make-on-demand compound catalogs for the first time Calculating the compound overlap of two or more chemical libraries is a...15. September 2021|AMD NewsNew Paper: Searching Geometric Patterns in Protein Binding Sites and Their Application to Data Mining in Protein Kinase StructuresFoto: Figure: The human kinome trees in this figure were created with KinMap (http://www.kinhub.org/kinmap/)Protein kinase research encounters several challenges, the most serious one being the improvement of inhibitor selectivity through compound...9. September 2021|AMD NewsNew Paper: Maximum Common Substructure Searching in Combinatorial Make-on-Demand Compound SpacesFoto: Robert SchmidtMaximum Common Substructure (MCS) Searches are a common problem in Cheminformatics.For the first time, we (AMD group, Prof Rarey) provide a tool...23. August 2021|ZBH NewsNew Paper: DeepGRP: engineering a software tool for predicting genomic repetitive elements using Recurrent Neural Networks with attentionRepetitive elements contribute up to 50% of eukaryotic genomes.So identifying and classifying repeats is an important step in genomeannotation. In...27. April 2021|New PaperNew Paper: Quasi-Newton Numerical Optimizer with *Knowledge-Driven* Step-Length Control on Input Parameter Space (LSL-BFGS)For a better numerical optimization of molecular systems, we (AMD group, Prof. Rarey) developed a variant of the BFGS algorithm enabling *the...7. April 2021|AMD NewsNew paper in Science journalFoto: DESY, Sebastian GüntherAt the high-brilliance X-ray light source PETRA III of the Deutsches Elektronen Synchrotron, researchers were screening repurposing libraries for...26. Januar 2021|AMD NewsSpaceLight on JCIM CoverFoto: ACSThe January Issue of Journal of Chemical Information and Modeling features the ZBH publication on the software SpaceLight on its cover. SpaceLight is...26. Januar 2021|AMD NewsThe Quest for Computing Disconnected Maximum Common Substructures under ConstraintsFoto: Robert SchmidtThe maximum common substructure (MCS) problem has many applications in science. In cheminformatics, it is used to detect molecules with common...18. November 2020|AMD NewsMatthias Rarey talks at CSSB Seminar SeriesProf. Matthias Rarey talks at CSSB-Seminar virtual event about "Next Generation Computational Tools for Structure- and Ligand-Based Design": https://w...17. November 2020|AMD NewsShape-Based Descriptors for Efficient Structure-Based Fragment Growing - New publication in the Journal of Chemical Information and ModelingFragment growing is an important paradigm in computer-aided drug design. To improve the speed and interactivity of fragment growing workflows, which...16. Oktober 2020|AMD NewsSMARTS.plus - Neue Publikation in Molecular InformaticsDer neue SMARTS.plus Webserver bietet neben der Möglichkeit zur Visualisierung komplexer chemischer SMARTS zusätzlich die Möglichkeit des...Zum Archiv
