Salt or Cocrystal? A New Series of Crystal Structures Formed from Simple Pyridines and Carboxylic Acids von Mohamed, Sharmarke, Tocher, Derek A, Vickers, Martin, Karamertzanis, Panagiotis G, Price, Sarah L

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A new database contains 520 studies investigating the carcinogenicity data of 238 pharmaceuticals across 14 ATC classifications von Karamertzanis, Panagiotis G, Evangelisti, Martina, Parenti, Marco Daniele, Vom Brocke, Jochen, Del Rio, Alberto, Bichlmaier, Ingo

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Ab initio crystal structure prediction-I. Rigid molecules von Karamertzanis, Panagiotis G., Pantelides, Constantinos C.

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Systematic Approaches for the Encoding of Chemical Groups: A Case Study von Karamertzanis, Panagiotis G., Patlewicz, Grace, Sannicola, Marta, Paul-Friedman, Katie, Shah, Imran

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Toward effective use of REACH data for science and policy von Fantke, Peter, Aurisano, Nicolò, Provoost, Jeroen, Karamertzanis, Panagiotis G., Hauschild, Michael

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The Thermal Stability of Lattice-Energy Minima of 5-Fluorouracil:  Metadynamics as an Aid to Polymorph Prediction von Karamertzanis, Panagiotis G, Raiteri, Paolo, Parrinello, Michele, Leslie, Maurice, Price, Sarah L

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The polymorphism of progesterone: Stabilization of a ‘disappearing’ polymorph by co‐crystallization von Lancaster, Robert W., Karamertzanis, Panagiotis G., Hulme, Ashley T., Tocher, Derek A., Lewis, Thomas C., Price, Sarah L.

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Computer-aided molecular design of solvents for accelerated reaction kinetics von Struebing, Heiko, Ganase, Zara, Karamertzanis, Panagiotis G., Siougkrou, Eirini, Haycock, Peter, Piccione, Patrick M., Armstrong, Alan, Galindo, Amparo, Adjiman, Claire S.

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Challenges of Crystal Structure Prediction of Diastereomeric Salt Pairs von Karamertzanis, Panagiotis G, Price, Sarah L

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Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids von Braun, Doris E, Karamertzanis, Panagiotis G, Price, Sarah L

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A non-clinical and clinical IUCLID database for 530 pharmaceuticals (part I): Methodological aspects of its development von Evangelisti, Martina, Parenti, Marco Daniele, Varchi, Greta, Franco, Jorge, vom Brocke, Jochen, Karamertzanis, Panagiotis G., Del Rio, Alberto, Bichlmaier, Ingo

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Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials von PRICE, Sarah L, LESLIE, Maurice, WELCH, Gareth W. A, HABGOOD, Matthew, PRICE, Louise S, KARAMERTZANIS, Panagiotis G, DAY, Graeme M

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Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? I. Comparison of Lattice Energies von Issa, Nizar, Karamertzanis, Panagiotis G, Welch, Gareth W. A, Price, Sarah L

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Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test von Bardwell, David A., Adjiman, Claire S., Arnautova, Yelena A., Bartashevich, Ekaterina, Boerrigter, Stephan X. M., Braun, Doris E., Cruz-Cabeza, Aurora J., Day, Graeme M., Della Valle, Raffaele G., Desiraju, Gautam R., van Eijck, Bouke P., Facelli, Julio C., Ferraro, Marta B., Grillo, Damian, Habgood, Matthew, Hofmann, Detlef W. M., Hofmann, Fridolin, Jose, K. V. Jovan, Karamertzanis, Panagiotis G., Kazantsev, Andrei V., Kendrick, John, Kuleshova, Liudmila N., Leusen, Frank J. J., Maleev, Andrey V., Misquitta, Alston J., Mohamed, Sharmarke, Needs, Richard J., Neumann, Marcus A., Nikylov, Denis, Orendt, Anita M., Pal, Rumpa, Pantelides, Constantinos C., Pickard, Chris J., Price, Louise S., Price, Sarah L., Scheraga, Harold A., van de Streek, Jacco, Thakur, Tejender S., Tiwari, Siddharth, Venuti, Elisabetta, Zhitkov, Ilia K.

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The impact on classifications for carcinogenicity, mutagenicity, reproductive and specific target organ toxicity after repeated exposure in the first ten years of the REACH regulat... von Karamertzanis, Panagiotis G., Atlason, Palmi, Nathanail, Alexis V., Provoost, Jeroen, Karhu, Elina, Rasenberg, Mike

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Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction von Kazantsev, Andrei V., Karamertzanis, Panagiotis G., Adjiman, Claire S., Pantelides, Constantinos C., Price, Sarah L., Galek, Peter T.A., Day, Graeme M., Cruz-Cabeza, Aurora J.

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The polymorphs of ROY: application of a systematic crystal structure prediction technique von Vasileiadis, Manolis, Kazantsev, Andrei V., Karamertzanis, Panagiotis G., Adjiman, Claire S., Pantelides, Constantinos C.

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The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration von Karamertzanis, Panagiotis G, Raiteri, Paolo, Galindo, Amparo

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UVCB substances: Methodology for structural description and application to fate and hazard assessment von Dimitrov, Sabcho D., Georgieva, Denitsa G., Pavlov, Todor S., Karakolev, Yordan H., Karamertzanis, Panagiotis G., Rasenberg, Mike, Mekenyan, Ovanes G.

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Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test von Day, Graeme M., Cooper, Timothy G., Cruz-Cabeza, Aurora J., Hejczyk, Katarzyna E., Ammon, Herman L., Boerrigter, Stephan X. M., Tan, Jeffrey S., Della Valle, Raffaele G., Venuti, Elisabetta, Jose, Jovan, Gadre, Shridhar R., Desiraju, Gautam R., Thakur, Tejender S., Van Eijck, Bouke P., Facelli, Julio C., Bazterra, Victor E., Ferraro, Marta B., Hofmann, Detlef W. M., Neumann, Marcus A., Leusen, Frank J. J., Kendrick, John, Price, Sarah L., Misquitta, Alston J., Karamertzanis, Panagiotis G., Welch, Gareth W. A., Scheraga, Harold A., Arnautova, Yelena A., Schmidt, Martin U., Van De Streek, Jacco, Wolf, Alexandra K., Schweizer, Bernd

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