Researchers at Yale University School of Medicine and Emory University School of Medicine have used CCDC’s protein-ligand docking software GOLD to identify a promising next generation ribonucleotide reductase (RNR) inhibiting candidate for the treatment of ovarian cancer (that was then validated experimentally) from a starting pool of over 200,000 compounds.
This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists in industry and academia.
Continue reading…In the latest in our 'Tools in Action' series — highlighting research that draws on the wealth of knowledge in the Cambridge Structural Database (CSD) and CCDC software to enhance and mine the data from the 1.1M+ crystal structures — a collaboration between five organisations used software now available in the CSD Particle suite to assess and predict particle properties that influence pharmaceutical formulation and manufacture.
Continue reading…New initiative to create resources and increase engagement in crystallography and structural science.
We talked to Professor Alice Brink from the University of the Free State, South Africa.
“I am an Associate Professor of Inorganic Chemistry at the University of the Free State, South Africa. Our research focuses on understanding the interlinkage effects of chemistry, kinetic reaction mechanisms and biological factors which affect drug development. The aim is to develop target specific radiopharmaceuticals — hit complexes containing a transition metal or radio-nuclear isotope — which can bind with high affinity and specificity, to a disease site or protein residue.”
Continue reading…We talked to Carmen Nitsche, US General Manager, CCDC, upon being awarded the Val Metanomski meritorious service award for 2022 from the American Chemical Society’s (ACS) Division of Chemical Information (CINF).
Continue reading…Here we highlight MOF research from the Sarkisov group at the University of Manchester on calculating pore volume and accessible surface area from crystal structures and comparing to and analysing using the 12K MOF structures in the Cambridge Stuctural Database (CSD). [1]
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…Techniques used in modern drug discovery are now being adopted by pesticide scientists to turn the tide in the pesticide resistance battle, with new modes of action being investigated and developed. In production, new software to predict and overcome manufacturing bottlenecks is equally beneficial to both the pharmaceutical and agrochemicals industries.
Continue reading…Reporting in the Journal of Medicinal Chemistry (2016, 59, 9, 4087–4102), Dr Martin Stahl and team from Roche Pharmaceutical Research and Early Development discuss use cases and the role of computational methods in molecular design in small molecule drug discovery.
Continue reading…In this blog we discuss work that used Cambridge Structural Database (CSD) and CCDC software to support a study related to the potential use of computational crystal structure prediction (CSP) to predict the formation of solvated forms of drug candidates. This is part of our series highlighting applications of the Cambridge Crystallographic Data Centre (CCDC) data and cheminformatics tools by scientists in industry and academia.
Continue reading…In this article we discuss research carried out by scientists at Novartis using the Cambridge Structural Database (CSD) in the development of potent small-molecule splicing modulators for the treatment of spinal muscular atrophy (SMA). This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.
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