News30 October 2022|AMD NewsNew Paper: Small molecule superposition: A comprehensive overview on pose scoring of the latest methodsPhoto: Sophia HönigThe superposition of small molecules is still one of the main pillars of ligand-based drug discovery. It is a standard technique in molecular modeling...19 October 2022|AMD NewsGCB 2023 in HamburgPhoto: GCBWir freuen uns, Ihnen mitteilen zu können, dass die DECHEMA und die Universität Hamburg die German Conference on Bioinformatics (GCB) 2023 auf dem...30 September 2022|AMD NewsNew Paper: Visualizing Generic Reaction PatternsPhoto: Uschi DolfusComputer-readable generic reaction schemes are a fundamental technique in the in silico drug design process. Due to their complexity and the richness...23 August 2022|AMD NewsNew Paper: AMD group presents FastGrowPhoto: Patrick PennerTogether with our colaboration partners Servier and BioSolveIT we are happy to present FastGrow, an index-based rapid fragment growing for...27 July 2022|AMD NewsNew Paper: Synthesis-Aware Generation of Structural AnaloguesPhoto: Uschi DolfusSynthesizability is still one of the main obstacles of drug candidates designed in silico. Computer-aided synthesis planning methods try to tackle...29 June 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 June 2022|AMD NewsNew Paper: Calculating and Optimizing Physicochemical Property Distributions of Large Combinatorial Fragment SpacesPhoto: 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 May 2022|AMD NewsDrei Awards für AG Rarey auf der GCCPhoto: Stefan GüssregenDrei Mitglieder der Arbeitsgruppe Algorithmisches und Molekulares Design (AMD) von Prof. Dr. Matthias Rarey wurden auf der 17. Deutschen Tagung für...4 May 2022|AMD NewsNew Paper: ProteinsPlus: a comprehensive collection of web-based molecular modeling toolsPhoto: 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 May 2022|ZBH NewsAnschub für Data Science in den NaturwissenschaftenPhoto: DESY/MayerDie Naturwissenschaften haben in den vergangenen Jahrzehnten mithilfe des Einsatzes von Computern große Fortschritte gemacht. Für die Entwicklung...Contribution from the news channel 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 SMARTScomparePhoto: Patrick PennerThe Torsion Library - Semiautomated Improvement of Torsion Rules with SMARTScompare Torsion angles are the most challenging part of any molecular...27 January 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 January 2022|AMD NewsNew Paper: Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound CatalogsPhoto: 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 StructuresPhoto: 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 SpacesPhoto: 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 journalPhoto: DESY, Sebastian GüntherAt the high-brilliance X-ray light source PETRA III of the Deutsches Elektronen Synchrotron, researchers were screening repurposing libraries for...Show all news
