Here we highlight a paper by John W. Liebeschuetz from Astex Pharmaceuticals that used Mogul to analyze the geometry of drug-like ligand models for high-resolution crystallographic protein-ligand complexes. This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.
Continue reading…Here we highlight a paper using CSD-Discovery to identify drug models for the treatment of complications due to diabetes and to define molecular features that can guide future drug design. This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.
Continue reading…Here we highlight a paper using the CSD Ligand Overlay tool in ligand-based drug design for the development of antibiotics and antifungals. This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.
Continue reading…How do you design a drug if you don't know the target protein structure? Ligand-based drug design is an approach used in the absence of 3D structures of drug targets. This enables early-stage discovery and lead optimisation even when the protein structure is unknown. One option involves pharmacophore modelling, and it can be used in lieu of a protein-structure-based pathway.
Continue reading…CCDC was honored to sponsor and present at the first joint virtual meeting of the Southern California and Boston Area Groups for Informatics and Modeling (SAGIM and BAGIM) last Thursday, April 15th. Over 150 participants attended to discuss the value of information extracted from structural databases and the important metrics for database curation.
Continue reading…Here we highlight a paper which used virtual screening to identify drugs which could be repurposed to inhibit SARS-CoV-2 MPro (COVID-19). Part of our series highlighting examples of CCDC tools in action by scientists around the world.
Continue reading…GOLD is a protein ligand docking software, part of CSD-Discovery package and GOLD+Systems, with features to perform virtual screening, lead optimisation, and identify the correct binding mode of active molecules.
To perform ultra-large, high throughput docking jobs you can run GOLD with cloud computing resources. This short video shows how to configure GOLD to run docking on cloud resources.
Continue reading…