An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials.

Autor: Tse EG; School of Pharmacy, University College London, London WC1N 1AX, U.K., Aithani L; Exscientia Ltd., The Schrödinger Building, Oxford Science Park, Oxford OX4 4GE, U.K., Anderson M; Drug Discovery Unit, Division of Biological Chemistry and Drug Discovery, School of Life Sciences, University of Dundee, Dundee DD1 5EH, U.K., Cardoso-Silva J; Department of Informatics, Faculty of Natural and Mathematical Sciences, King's College London, London WC2B 4BG, U.K., Cincilla G; Molomics, Barcelona Science Park, Barcelona 08028, Spain., Conduit GJ; Intellegens Ltd., Eagle Labs, Chesterton Road, Cambridge CB4 3AZ, U.K.; Theory of Condensed Matter Group, Cavendish Laboratories, University of Cambridge, Cambridge CB3 0HE, U.K., Galushka M; Auromind Ltd, 126 Eglantine Avenue, Belfast BT9 6EU, U.K., Guan D; School of Medical Sciences, The University of Sydney, Sydney, NSW 2006, Australia., Hallyburton I; Drug Discovery Unit, Division of Biological Chemistry and Drug Discovery, School of Life Sciences, University of Dundee, Dundee DD1 5EH, U.K., Irwin BWJ; Theory of Condensed Matter Group, Cavendish Laboratories, University of Cambridge, Cambridge CB3 0HE, U.K.; Optibrium Ltd. Blenheim House, Denny End Road, Cambridge CB25 9QE, U.K., Kirk K; Research School of Biology, Australian National University, Canberra, ACT 2601, Australia., Lehane AM; Research School of Biology, Australian National University, Canberra, ACT 2601, Australia., Lindblom JCR; Research School of Biology, Australian National University, Canberra, ACT 2601, Australia., Lui R; School of Medical Sciences, The University of Sydney, Sydney, NSW 2006, Australia., Matthews S; School of Medical Sciences, The University of Sydney, Sydney, NSW 2006, Australia., McCulloch J; Kellerberrin, 6 Wharf Rd, Balmain, Sydney, NSW 2041, Australia., Motion A; School of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia., Ng HL; Department of Biochemistry and Molecular Biophysics, Kansas State University, Manhattan Kansas 66506, United States., Öeren M; Optibrium Ltd. Blenheim House, Denny End Road, Cambridge CB25 9QE, U.K., Robertson MN; Strathclyde Institute Of Pharmacy And Biomedical Sciences, University of Strathclyde, Glasgow G4 ORE, U.K., Spadavecchio V; Interlinked Therapeutics LLC, Portland, Oregon 97214, United States., Tatsis VA; Exscientia Ltd., The Schrödinger Building, Oxford Science Park, Oxford OX4 4GE, U.K., van Hoorn WP; Exscientia Ltd., The Schrödinger Building, Oxford Science Park, Oxford OX4 4GE, U.K., Wade AD; Theory of Condensed Matter Group, Cavendish Laboratories, University of Cambridge, Cambridge CB3 0HE, U.K., Whitehead TM; Intellegens Ltd., Eagle Labs, Chesterton Road, Cambridge CB4 3AZ, U.K., Willis P; Medicines for Malaria Venture, PO Box 1826, 20 rte de Pre-Bois, 1215 Geneva 15, Switzerland., Todd MH; School of Pharmacy, University College London, London WC1N 1AX, U.K.

Publikováno v: Journal of medicinal chemistry [J Med Chem] 2021 Nov 25; Vol. 64 (22), pp. 16450-16463. Date of Electronic Publication: 2021 Nov 08.

Evaluating data mining algorithms using molecular dynamics trajectories.

Autor: Tatsis VA; Department of Engineering Informatics and Telecommunications, Section of Applied Informatics, University of Western Macedonia, Vermiou & Ligeris, Kozani 50100, Greece. btatsis@uowm.gr, Tjortjis C, Tzirakis P

Publikováno v: International journal of data mining and bioinformatics [Int J Data Min Bioinform] 2013; Vol. 8 (2), pp. 169-87.

Molecular Dynamics as a pattern recognition tool: an automated process detects peptides that preserve the 3D arrangement of Trypsin's Active Site.

Autor: Tatsis VA; Department of Chemistry, Ioannina University, Ioannina, Greece., Stavrakoudis A, Demetropoulos IN

Publikováno v: Biophysical chemistry [Biophys Chem] 2008 Mar; Vol. 133 (1-3), pp. 36-44. Date of Electronic Publication: 2007 Dec 08.