Academic Laboratories using FBDD-related Techniques
Laboratory	Publication
Australia Brisbane / Chemical Biology Group, Eskitis Institute for Cell and Molecular Therapies, Griffith University, Nathan Campus, Brisbane 4111, Australia	Fragment-based drug discovery of carbonic anhydrase II inhibitors by dynamic combinatorial chemistry utilizing alkene cross metathesis.
China Shanghai / Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Zhangjiang Hi-Tech Park, Shanghai, 201203, P.R. China	QSAR analyses on avian influenza virus neuraminidase inhibitors using CoMFA, CoMSIA, and HQSAR.
Estonia Tallinn / Institute of Chemistry, Tallinn University of Technology, Ehitajate tee 5, Tallinn 19086, Estonia	Correlation of blood-brain penetration using structural descriptors.
Estonia Tartu / Department of Chemistry, University of Tartu, Jakobi Street 2, Tartu 51014, Estonia	Correlation of blood-brain penetration using structural descriptors.
France Courbevoie / ADIR et Cie, 1 rue Carle Hébert, 92415 Courbevoie, France	3D-QSAR CoMFA study on imidazolinergic I(2) ligands: a significant model through a combined exploration of structural diversity and methodology.
France Lille / Institut de Chimie Pharmaceutique Albert Lespagnol, Université de Lille 2, BP 83, F-59006 Lille Cedex, France	2D QSAR consensus prediction for high-throughput virtual screening. An application to COX-2 inhibition modeling and screening of the NCI database.
France Orleans / Institut de Chimie Organique et Analytique, associé au CNRS, Université d'Orléans, BP-6759, 45067 Orléans Cedex 2, France	3D-QSAR CoMFA study on imidazolinergic I(2) ligands: a significant model through a combined exploration of structural diversity and methodology.
France Orleans / Institut de Chimie Organique et Analytique, UMR 6005, Université d'Orléans, BP 6759, F-45067 Orléans Cedex 2, France	2D QSAR consensus prediction for high-throughput virtual screening. An application to COX-2 inhibition modeling and screening of the NCI database.
France Strasbourg / Faculte de Chimie, 4, rue B. Pascal, Strasbourg 67000, France	Correlation of blood-brain penetration using structural descriptors.
France Toulouse / Laboratoire de Chimie Thérapeutique, Faculté de Pharmacie de Toulouse, Université Paul Sabatier, 35 chemin des Maraîchers, 31400 Toulouse, France	3D-QSAR CoMFA study on imidazolinergic I(2) ligands: a significant model through a combined exploration of structural diversity and methodology.
Germany Berlin / Charité-Universitätsmedizin Berlin, Campus Benjamin Franklin, Institut für Biochemie und Molekularbiologie, Arnimallee 22, 14195 Berlin-Dahlem, Germany	Characterization of ligand binding to the bifunctional key enzyme in the sialic acid biosynthesis by NMR: I. Investigation of the UDP-GlcNAc 2-epimerase functionality.
Germany Bonn / Pharmacology and Toxicology, Institute of Pharmacy, University of Bonn, An der Immenburg 4, 53121 Bonn, Germany	Design, synthesis, and action of oxotremorine-related hybrid-type allosteric modulators of muscarinic acetylcholine receptors.
Germany Frankfurt / Johann Wolfgang Goethe-Universitat, Beilstein Professor of Cheminformatics, Institut fur Organische Chemie und Chemische Biologie, Marie-Curie Str., Frankfurt, 11, D-60439, Germany.	Trends in virtual combinatorial library design.
Germany Frankfurt / Johann Wolfgang Goethe-Universität, Institut für Organische Chemie und Chemische Biologie, Marie-Curie-Str. 11, D-60439 Frankfurt, Germany	Flux (1): a virtual synthesis scheme for fragment-based de novo design.
Germany Garching / Institut für Organische Chemie und Biochemie, Technische Universität München, Lichtenbergstraße 4, 85747 Garching, Germany	Applications of NMR in drug discovery.
Germany Garching / Institut für Organische Chemie und BiochemieTechnische Universität München Lichtenbergstraße 4 85747, Garching, Germany	NMR-based screening technologies.
Germany Hamburg / Matthias Rarey, Center for Bioinformatics (ZBH), University of Hamburg, Bundesstrasse 43, 20146 Hamburg, Germany	FlexNovo: structure-based searching in large fragment spaces.
Germany Konstanz / Fachbereich Chemie, Universität Konstanz, Fach M 725, 78457 Konstanz, Germany	Characterization of ligand binding to the bifunctional key enzyme in the sialic acid biosynthesis by NMR: I. Investigation of the UDP-GlcNAc 2-epimerase functionality.
Germany Lubeck / Institute of Chemistry, University of Luebeck, Ratzeburger Allee 160, 23538 Luebeck, Germany	Fragment-based screening of the donor substrate specificity of human blood group B galactosyltransferase using saturation transfer difference NMR.
Germany Lubeck / Institute of Chemistry, University of Luebeck, Ratzeburger Allee 160, D-23538 Luebeck, Germany	Characterization of ligand binding to the bifunctional key enzyme in the sialic acid biosynthesis by NMR: I. Investigation of the UDP-GlcNAc 2-epimerase functionality.
Germany Sankt Augustin / German National Research Center for Information Technology (GMD), Institute for Algorithms and Scientific Computing (SCAI), Schloß Birlinghoven, D-53754 Sankt Augustin, Germany	RigFit: a new approach to superimposing ligand molecules.
Germany Wurzburg / Pharmaceutical Chemistry, Institute of Pharmacy, University of Würzburg, Am Hubland, 97074 Würzburg, Germany	Design, synthesis, and action of oxotremorine-related hybrid-type allosteric modulators of muscarinic acetylcholine receptors.
Greece Karditsa / George Kontopidis, Veterinary School, University of Thessaly, P. O. Box 199, Karditsa 43100, Greece;	REPLACE: a strategy for iterative design of cyclin-binding groove inhibitors.
Holland Amsterdam / Division of Medicinal Chemistry, Leiden/Amsterdam Center for Drug Research, Faculty of Sciences, Vrije Universiteit, Amsterdam, The Netherlands.	The role and application of in silico docking in chemical genomics research.
Holland Leiden / Division of Medicinal Chemistry, Leiden/Amsterdam Center for Drug Research, Leiden University, Einsteinweg 55, 2300 RA Leiden, The Netherlands	Mining a chemical database for fragment co-occurrence: discovery of "chemical cliches".
Holland Leiden / Leiden Institute of Advanced Computer Science (LIACS), Leiden University, Niels Bohrweg 1, 2333 CA Leiden, The Netherlands	Mining a chemical database for fragment co-occurrence: discovery of "chemical cliches".
Hungary Budapest / MTA Kemiai Kutatokozpont Kemiai Intezet, Budapest.	[Fragment-based drug design using stereoisomers. A case study of analogues of the phenol group in the Bioster database]
Italy Milan / Istituto di Chimica Farmaceutica e Tossicologica, Università degli Studi di Milano, Viale Abruzzi 42, 20131 Milano, Italy	Design, synthesis, and action of oxotremorine-related hybrid-type allosteric modulators of muscarinic acetylcholine receptors.
Italy Parma / Dipartimento di Scienze Farmacologiche, Biologiche e Chimiche Applicate, Università degli Studi di Parma, Parco Area delle Scienze 27/A, 43100 Parma, Italy	Design, synthesis, and action of oxotremorine-related hybrid-type allosteric modulators of muscarinic acetylcholine receptors.
Russia Moscow / Institute of Physical Chemistry, Russ. Ac. Sci., Leninskiy prospect 31a, 119991 Moscow, Russia	Correlation of blood-brain penetration using structural descriptors.
Slovenia Ljubljana / National Institute of Biology, Department of Genetic Toxicology and Cancer Biology, Večna pot 111, SI-1001 Ljubljana, Slovenia	In silico fragment-based discovery of indolin-2-one analogues as potent DNA gyrase inhibitors.
Slovenia Ljubljana / National Institute of Chemistry, 1000 Ljubljana, Slovenia	An integrated in silico analysis of drug-binding to human serum albumin.
Slovenia Ljubljana / National Institute of Chemistry, Laboratory for Biotechnology, Hajdrihova 19, SI-1001 Ljubljana, Slovenia;	In silico fragment-based discovery of indolin-2-one analogues as potent DNA gyrase inhibitors.
Slovenia Ljubljana / National Institute of Chemistry, Laboratory for Molecular Modelling and NMR Spectroscopy, Hajdrihova 19, SI-1001 Ljubljana, Slovenia;	In silico fragment-based discovery of indolin-2-one analogues as potent DNA gyrase inhibitors.
Spain Barcelona / Department of Chemical Engineering (UPC), The Barcelona School of Engineering, Av. Diagonal, 647, 08028 Barcelona, Spain	Toward the design of chemical libraries for mass screening biased against mutagenic compounds.
Spain Barcelona / Institut de Recerca Biomedica, Parc Cientific de Barcelona, Universitat de Barcelona, Josep Samitier 1, E-08028 Barcelona, Spain.	NMR-based methods and strategies for drug discovery.
Spain Santiago de Compostela / Complex Systems Research Group, X-rays Unit, Edificio CACTUS, Santiago de Compostela 15982, Spain	An integrated in silico analysis of drug-binding to human serum albumin.
Spain Santiago de Compostela / Department of Organic Chemistry, University of Santiago de Compostela, Santiago de Compostela 15982, Spain	An integrated in silico analysis of drug-binding to human serum albumin.
UK Cambridge / Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, Cambridge CB2 1GA, England	pH-tuneable binding of 2'-phospho-ADP-ribose to ketopantoate reductase: a structural and calorimetric study.
UK Cambridge / Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, Cambridge CB2 1GA, United Kingdom	Probing hot spots at protein-ligand binding sites: a fragment-based approach using biophysical methods.
UK Cambridge / Department of Plant Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EA	Probing hot spots at protein-ligand binding sites: a fragment-based approach using biophysical methods.
UK Cambridge / Department of Plant Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EA, England	pH-tuneable binding of 2'-phospho-ADP-ribose to ketopantoate reductase: a structural and calorimetric study.
UK Cambridge / Unilever Centre for Molecular Science Informatics, Department of Chemistry, Lensfield Road, University of Cambridge, Cambridge CB2 1EW	Screening for dihydrofolate reductase inhibitors using MOLPRINT 2D, a fast fragment-based method employing the naive Bayesian classifier: limitations of the descriptor and the importance of balanced chemistry in training and test sets.
UK Cambridge / University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, England	pH-tuneable binding of 2'-phospho-ADP-ribose to ketopantoate reductase: a structural and calorimetric study.
UK Cambridge / University Chemical Laboratory, Lensfield Road, Cambridge, CB2 1EW, United Kingdom	Application of fragment screening and fragment linking to the discovery of novel thrombin inhibitors.
UK Cambridge / University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW	Probing hot spots at protein-ligand binding sites: a fragment-based approach using biophysical methods.
UK Cambridge / University of Cambridge Department of Biochemistry 80 Tennis Court Road, Cambridge CB2 1GA, UK	Structural biology and bioinformatics in drug design: opportunities and challenges for target identification and lead discovery.
UK London / Cancer Research UK Centre for Cancer Therapeutics, Haddow Laboratories, The Institute of Cancer Research, 15 Cotswold Road, Sutton, SM2 5NG, UK	A structural comparison of inhibitor binding to PKB, PKA and PKA-PKB chimera.
UK London / Cancer Research UK Centre for Cancer Therapeutics, The Institute of Cancer Research, 15 Cotswold Road, Sutton, Surrey, SM2 5NG, United Kingdom	Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery.
UK London / Cancer Research UK Centre for Cancer Therapeutics, The Institute of Cancer Research, 15 Cotswold Road, Sutton, Surrey, United Kingdom SM2 5NG	Rapid Evolution of 6-Phenylpurine Inhibitors of Protein Kinase B through Structure-Based Design.
UK London / Department of Biochemistry and Molecular Biology, University College London, Gower Street, London, WC1E 6BT, United Kingdom	Identification of novel fragment compounds targeted against the pY pocket of v-Src SH2 by computational and NMR screening and thermodynamic evaluation.
UK London / Section of Structural Biology, Chester Beatty Laboratories, The Institute of Cancer Research, 237 Fulham Road, London SW3 6JB, UK	A structural comparison of inhibitor binding to PKB, PKA and PKA-PKB chimera.
UK London / Section of Structural Biology, Institute of Cancer Research, Chester Beatty Laboratories, 237 Fulham Road, London, SW3 6JB, United Kingdom	Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery.
UK Nottingham / School of Pharmacy, University of Nottingham, University Park, Nottingham, NG7 2RD, UK	REPLACE: a strategy for iterative design of cyclin-binding groove inhibitors.
UK Oxford / Oxford Centre for Molecular Sciences, New Chemistry Building, University of Oxford, South Parks Road, Oxford, OX1 3QT, UK	Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
USA AZ Tucson / Laurence H. Hurley, Arizona Cancer Center, 1515 North Campbell Avenue, Tucson, AZ 85724	Identification of a lead small-molecule inhibitor of the Aurora kinases using a structure-assisted, fragment-based approach.
USA CA Berkeley / Center for New Directions in Organic Synthesis, Department of Chemistry, University of California, Berkeley, CA 94720	Rapid identification of potent nonpeptidic serine protease inhibitors.
USA CA Berkeley / Department of Chemistry, University of California, Berkeley, CA 94720	Combinatorial target-guided ligand assembly: identification of potent subtype-selective c-Src inhibitors.
USA CA Berkeley / Department of Chemistry, University of California, Berkeley, CA 94720, USA.	Substrate activity screening (SAS): a general procedure for the preparation and screening of a fragment-based non-peptidic protease substrate library for inhibitor discovery.
USA CA Berkeley / Department of Chemistry, University of California, Berkeley, CA 94720, USA;	Tyrosylprotein sulfotransferase inhibitors generated by combinatorial target-guided ligand assembly
USA CA Berkeley / Department of Chemistry, University of California, Berkeley, California 94720	Identification of selective, nonpeptidic nitrile inhibitors of cathepsin s using the substrate activity screening method.
USA CA Berkeley / Department of Chemistry, University of California-Berkeley, Berkeley, California 94720	Substrate activity screening: a fragment-based method for the rapid identification of nonpeptidic protease inhibitors.
USA CA Berkeley / Department of Molecular and Cell Biology, University of California, Berkeley, CA 94720, USA;	Tyrosylprotein sulfotransferase inhibitors generated by combinatorial target-guided ligand assembly.
USA CA Berkeley / Howard Hughes Medical Institute, University of California, Berkeley, CA 94720, USA;	Tyrosylprotein sulfotransferase inhibitors generated by combinatorial target-guided ligand assembly.
USA CA La Jolla / Burnham Institute, Cancer Research Center and Infectious and Inflammatory Disease Center, 10901 North Torrey Pines Road, La Jolla, CA 92037	Efficient synthetic inhibitors of anthrax lethal factor.
USA CA La Jolla / Department of Chemistry and the Skaggs Institute for Chemical Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, USA.	Allosteric inhibitors of Bcr-abl-dependent cell proliferation.
USA CA La Jolla / Departments of Chemistry and Molecular Biology, The Scripps Research Institute, La Jolla, CA 92037, USA	Rapid identification of potent nonpeptidic serine protease inhibitors.
USA CA La Jolla / The Burnham Institute, 10901 North Torrey Pines Rd., La Jolla, California 92037	Discovery of a novel class of reversible non-peptide caspase inhibitors via a structure-based approach.
USA CA La Jolla / The Burnham Institute, 10901 North Torrey Pines Road, La Jolla, CA 92103, USA	NMR-based techniques in the hit identification and optimisation processes.
USA CA La Jolla / The Burnham Institute, 10901 North Torrey Pines Road, La Jolla, California 92037, USA	An inhibitor of Bcl-2 family proteins induces regression of solid tumours.
USA CA La Jolla / The Scripps Research Institute, Molecular Biology, 10550 North Torrey Pines Road, La Jolla, CA 92037	Efficient synthetic inhibitors of anthrax lethal factor.
USA CA San Francisco / Department of Pharmaceutical Chemistry, University of California San Francisco, 1700 4th St., MC 2550, San Francisco, California 94158-2330, USA.	Deconstructing fragment-based inhibitor discovery.
USA CA San Francisco / Department of Pharmaceutical Chemistry, University of California, San Francisco, CA 94143-0446, USA.	The maximal affinity of ligands.
USA FL Gainesville / Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA	Correlation of blood-brain penetration using structural descriptors.
USA MA Boston / Bioinformatics Graduate Program, Boston University, 24 Cummington Street, Boston, Massachusetts	Identification of Hot Spots within Druggable Binding Regions by Computational