Now showing items 1-8 of 8

    • Drug design for CNS diseases: polypharmacological profiling of compounds using cheminformatic, 3D-QSAR and virtual screening methodologies 

      Nikolic, Katarina; Mavridis, Lazaros; Djikic, Teodora; Vukicevic, Jelica; Agbaba, Danica; Yelekci, Kemel; Mitchell, John B. O. (2016-06-10) - Journal article
      The diverse cerebral mechanisms implicated in CNS (Central Nervous System) diseases together with the heterogeneous and overlapping nature of phenotypes indicated that multitarget strategies may be appropriate for the ...
    • HexServer : an FFT-based protein docking server powered by graphics processors 

      Macindoe, Gary; Mavridis, Lazaros; Venkatraman, Vishwesh; Devignes, Marie-Dominique; Ritchie, David W. (2010-07) - Journal article
      HexServer (http://hexserver.loria.fr/) is the first Fourier transform (FFT)-based protein docking server to be powered by graphics processors. Using two graphics processors simultaneously, a typical 6D docking run takes ...
    • PFClust : a novel parameter free clustering algorithm 

      Mavridis, Lazaros; Nath, Neetika; Mitchell, John B. O. (2013-07-03) - Journal article
      Background: We present the algorithm PFClust (Parameter Free Clustering), which is able automatically to cluster data and identify a suitable number of clusters to group them into without requiring any parameters to be ...
    • PFClust: an optimised implementation of a parameter-free clustering algorithm 

      Musayeva, Khadija; Henderson, Tristan; Mitchell, John B. O.; Mavridis, Lazaros (2014-02) - Journal article
      Background: A well-known problem in cluster analysis is finding an optimal number of clusters reflecting the inherent structure of the data. PFClust is a partitioning-based clustering algorithm capable, unlike many widely-used ...
    • Predicting drug promiscuity using spherical harmonic surface shape-based similarity comparisons 

      Perez-Nueno, Violeta I.; Venkatraman, Vishwesh; Mavridis, Lazaros; Ritchie, David W. (2011) - Journal article
      Polypharmacology is becoming an increasingly important aspect in drug design. Pharmaceutical companies are discovering more and more cases in which multiple drugs bind to a given target (promiscuous targets) and in which ...
    • Predicting targets of compounds against neurological diseases using cheminformatic methodology 

      Nikolic, Katarina; Mavridis, Lazaros; Bautista-Aguilera, Oscar M.; Marco-Contelles, Jose; Stark, Holger; Carreiras, Maria do Carmo; Rossi, Ilaria; Massarelli, Paola; Agbaba, Danica; Ramsay, Rona R.; Mitchell, John B. O. (2015-02) - Journal article
      Recently developed multi-targeted ligands are novel drug candidates able to interact with monoamine oxidase A and B; acetylcholinesterase and butyrylcholinesterase; or with histamine N-methyltransferase and histamine ...
    • Predicting the protein targets for athletic performance-enhancing substances 

      Mavridis, Lazaros; Mitchell, John B. O. (2013-06-25) - Journal article
      Background: The World Anti-Doping Agency (WADA) publishes the Prohibited List, a manually compiled international standard of substances and methods prohibited in-competition, out-of-competition and in particular sports. ...
    • A Random Forest model for predicting allosteric and functional sites on proteins 

      Chen, Ava S.-Y.; Westwood, Nicholas J.; Brear, Paul; Rogers, Graeme W.; Mavridis, Lazaros; Mitchell, John B. O. (2016-04-05) - Journal article
      We created a computational method to identify allosteric sites using a machine learning method trained and tested on protein structures containing bound ligand molecules. The Random Forest machine learning approach was ...