News: Algorithmisches Molekulares Design (2022)22 December 2022|AMD NewsNew Paper: Galileo: Three-dimensional searching in large combinatorial fragment spaces on the example of pharmacophoresPhoto: Christian MeyenburgChemical fragment spaces contain billions of molecules. This makes the process of searching them for bioactive compounds computationally challenging...30 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: GCBWe are pleased to announce that DECHEMA and Universität Hamburg will host the German Conference on Bioinformatics (GCB) 2023 on the DESY Campus in...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 FastGrowTogether 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 interviewed by ACS c&en about chemical space technologyThe June issue of the News-Journal c&en of the American Chemical Society (ACS) reports on navigating chemical space for the development of new drugs...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 NewsThree awards for Research Group Rarey on the GCCPhoto: Stefan GüssregenThree members of the Algorithmic and Molecular Design (AMD) group lead by Prof. Dr. Matthias Rarey have won awards at the 17th German Conference on...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...