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