News (2023)20 December 2023|AMD NewsNew Paper: Redocking the PDBPhoto: Florian FlachsenbergRedocking the PDB - How to get an honest estimate on docking success rate? Docking tools are usually evaluated on relatively small subselections of...7 November 2023|AMD NewsNew Paper: Full Modification Control over Retrosynthetic Routes for Guided Optimization of Lead StructuresPhoto: Uschi DolfusSynthesizability is essential for compounds designed in silico. Regardless, synthetic accessibility is often considered only as an afterthought in the...6 November 2023|AMD NewsNew Paper: Searching similar local 3D micro-environments in protein structure databases with MicroMinerPhoto: Jochen SiegInterested in the structural change induced by single mutations? MicroMiner is a new tool that provides large-scale data on the structural details of...31 August 2023|AMD NewsNew Paper: LifeSoaks: a tool for analyzing solvent channels in protein crystals and obstacles for soaking experimentsPhoto: Jonathan Pletzer-ZelgertDue to the geometric complexity of protein structures, solvent-filled channels and cavities are omnipresent in their crystal arrangements. These...8 June 2023|AMD NewsReview: Navigating large chemical spaces in early-phase drug discoveryPhoto: Malte KornThe use of chemical spaces for drug discovery has become a major focus in the scientific community, highlighting their growing importance. This review...5 May 2023|AMD NewsNew Paper: Binding Site Detection Remastered: Enabling Fast, Robust, and Reliable Binding Site Detection and Descriptor Calculation with DoGSite3Photo: Joel GraefDetecting binding sites in protein and nucleic acid structures is a crucial starting point for structure-based investigations for enzyme function...11 April 2023|AMD NewsNew Paper: Modeling with Alternate Locations in X-ray Protein StructurePhoto: Toben GutermuthCrystallographic protein structures sometimes contain multiple conformations of side chains, ligands or even larger protein parts like flexible loops...
