He collaborated with researchers Drs. Frank Leusen and John Kendrick from the Institute of Pharmaceutical Innovation (IPI) at the University of Bradford, who applied AMS technology in the Blind Test in Crystal Structure Prediction, organised by the University of Cambridge and hosted by the Cambridge Crystallographic Data Centre (CCDC).
The three researchers have met the challenge by correctly predicting the crystal structures of all four Blind Test compounds using computational methods without any experimental input.
Crystal structures describe the periodically repeating arrangement of molecules in a material and determine many of a material’s properties, such as solubility, dissolution rate, hardness, colour and external shape. The ability to predict crystal structures could revolutionise the design of materials with novel properties.
In particular, the pharmaceutical industry would benefit from reliable methods of crystal structure prediction because pharmaceutical molecules are prone to crystallise in more than one crystal structure (or polymorph), depending on the conditions under which the molecule is crystallised. The specific polymorph that goes into a formulation must be strictly controlled to ensure consistency of delivery to the patient.
The team applied a new computer program, GRACE, recently developed by Avant-garde Materials Simulation, and predicted the crystal structures of all four test compounds correctly. Their results are a significant improvement over the outcome of previous Blind Tests. The other 14 participants in the event also achieved an improvement in the number of correctly predicted crystal structures, although no other participant correctly predicted all four crystal structures.
Dr Marcus Neumann, author of computer program GRACE for crystal structure prediction and Director of AMS, said: “Obviously we are delighted with these results but there is still plenty of room for improvements. Over the next few years the range of applicability will gradually extend towards more and more complex compounds such as highly flexible molecules, solvates and salts.”
Many approaches to the problem have been developed and these have been evaluated over the years in the Blind Tests. The research groups who had been developing methods for predicting crystal structures in the latest test were challenged to predict four recently determined crystal structures given only the chemical diagram of the molecules and conditions of crystallisation, with three predictions allowed per crystal.
The results of previous blind tests, in 1999, 2001 and 2004, demonstrated that the crystal structures of small organic molecules are hard to predict. The rates of success were low and no one method was consistently successful over the range of types of molecules studied.
Dr Graeme Day of the University of Cambridge, who co-ordinated this year’s challenge, said: “The results of this year’s test reflect significant development over the past few years. Things looked much less encouraging last time we held a blind test, but crystal structure prediction can now be seen as a real tool to be used alongside experimental studies, when designing new materials or developing a pharmaceutical molecule.”
Dr John Kendrick, Senior Researcher at the Institute of Pharmaceutical Innovation at the University of Bradford, said: “We are tremendously excited about this result. The success of our approach begins to answer many questions which have been posed over the years, and opens up several new avenues for leading-edge research.
“Having proven that the crystal structures of small organic compounds can be predicted reliably, we now face the challenge of predicting the relative stability of polymorphs as a function of crystallisation conditions to really capture the effect of temperature and solvent.”
For additional information, please contact:Dr Marcus A. Neumann, Avant-garde Materials Simulation, 30 bis, rue du vieil Abreuvoir, F-78100 Saint-Germain-en-Laye, France Marcus.Neumann@avmatsim.eu
tel: +33 (0)6 25053329Dr John Kendrick or Dr Frank Leusen, Institute of Pharmaceutical Innovation, University of Bradford, Bradford, BD7 1DP, United Kingdom
Avant-garde Materials Simulation (AMS)
With funding from the pharmaceuticals industry and a strong focus on the elaboration of innovative and proprietary methods and algorithms, Avant-garde Materials Simulation's highly qualified staff has been dedicated to the development of leading edge software in the field of crystal structure prediction since 2002.
Crystal structures are predictable, and so will be many of their properties. Avant-garde Materials Simulation is the ideal partner for any industrial company who needs to gain immediate access to cutting-edge technology for in silico polymorph screening.
For more information on AMS, visit http://www.avmatsim.eu/
The Institute of Pharmaceutical Innovation (IPI)
The IPI at the University of Bradford is a research facility dedicated to supporting innovation in drug development and drug delivery.
Academic research in the IPI focuses on the global need to accelerate the drug development process. Its research aims to transform molecules and biologicals into quality medicines. Within this focused activity, the latest computational and experimental techniques are applied by a multidisciplinary research team with solid industrial experience.
For more information about the IPI, visit www.ipi.ac.uk
Water forms 'spine of hydration' around DNA, group finds
26.05.2017 | Cornell University
How herpesviruses win the footrace against the immune system
26.05.2017 | Helmholtz-Zentrum für Infektionsforschung
Staphylococcus aureus is a feared pathogen (MRSA, multi-resistant S. aureus) due to frequent resistances against many antibiotics, especially in hospital infections. Researchers at the Paul-Ehrlich-Institut have identified immunological processes that prevent a successful immune response directed against the pathogenic agent. The delivery of bacterial proteins with RNA adjuvant or messenger RNA (mRNA) into immune cells allows the re-direction of the immune response towards an active defense against S. aureus. This could be of significant importance for the development of an effective vaccine. PLOS Pathogens has published these research results online on 25 May 2017.
Staphylococcus aureus (S. aureus) is a bacterium that colonizes by far more than half of the skin and the mucosa of adults, usually without causing infections....
Physicists from the University of Würzburg are capable of generating identical looking single light particles at the push of a button. Two new studies now demonstrate the potential this method holds.
The quantum computer has fuelled the imagination of scientists for decades: It is based on fundamentally different phenomena than a conventional computer....
An international team of physicists has monitored the scattering behaviour of electrons in a non-conducting material in real-time. Their insights could be beneficial for radiotherapy.
We can refer to electrons in non-conducting materials as ‘sluggish’. Typically, they remain fixed in a location, deep inside an atomic composite. It is hence...
Two-dimensional magnetic structures are regarded as a promising material for new types of data storage, since the magnetic properties of individual molecular building blocks can be investigated and modified. For the first time, researchers have now produced a wafer-thin ferrimagnet, in which molecules with different magnetic centers arrange themselves on a gold surface to form a checkerboard pattern. Scientists at the Swiss Nanoscience Institute at the University of Basel and the Paul Scherrer Institute published their findings in the journal Nature Communications.
Ferrimagnets are composed of two centers which are magnetized at different strengths and point in opposing directions. Two-dimensional, quasi-flat ferrimagnets...
An Australian-Chinese research team has created the world's thinnest hologram, paving the way towards the integration of 3D holography into everyday...
24.05.2017 | Event News
23.05.2017 | Event News
22.05.2017 | Event News
26.05.2017 | Life Sciences
26.05.2017 | Life Sciences
26.05.2017 | Physics and Astronomy