News: Algorithmisches Molekulares Design (2021)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...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...
