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Pure Appl. Chem., 2004, Vol. 76, No. 5, pp. 991-996

http://dx.doi.org/10.1351/pac200476050991

Virtual combinatorial chemistry and in silico screening: Efficient tools for lead structure discovery?

Thierry Langer and G. Wolber

Institute of Pharmacy, University of Innsbruck Innrain 52, A-6020 Innsbruck, Austria; Inte:Ligand GmbH Clemens-Maria Hofbauer-G.6, A-2344 Maria Enzersdorf, Austria

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  • Scior Thomas, Bender Andreas, Tresadern Gary, Medina-Franco José L., Martínez-Mayorga Karina, Langer Thierry, Cuanalo-Contreras Karina, Agrafiotis Dimitris K.: Recognizing Pitfalls in Virtual Screening: A Critical Review. J  Chem Inf Model 2012, 52, 867. <http://dx.doi.org/10.1021/ci200528d>
  • Maganti Lakshmi, Das  Sanjit Kumar, Mascarenhas  Nahren Manuel, Ghoshal Nanda: Deciphering the Structural Requirements of Nucleoside Bisubstrate Analogues for Inhibition of MbtA in Mycobacterium tuberculosis: A FB-QSAR Study and Combinatorial Library Generation for Identifying Potential Hits. Mol. Inf. 2011, 30, 863. <http://dx.doi.org/10.1002/minf.201100056>
  • Schuster Daniela, Spetea Mariana, Music Melisa, Rief Silvia, Fink Monika, Kirchmair Johannes, Schütz Johannes, Wolber Gerhard, Langer Thierry, Stuppner Hermann, Schmidhammer Helmut, Rollinger Judith M.: Morphinans and isoquinolines: Acetylcholinesterase inhibition, pharmacophore modeling, and interaction with opioid receptors. Bioorganic & Medicinal Chemistry 2010, 18, 5071. <http://dx.doi.org/10.1016/j.bmc.2010.05.071>
  • Corradi Valentina, Mancini Manuela, Manetti Fabrizio, Petta Sara, Santucci Maria Alessandra, Botta Maurizio: Identification of the first non-peptidic small molecule inhibitor of the c-Abl/14-3-3 protein–protein interactions able to drive sensitive and Imatinib-resistant leukemia cells to apoptosis. Biorg Med Chem Lett 2010, 20, 6133. <http://dx.doi.org/10.1016/j.bmcl.2010.08.019>
  • Pina A. S., Lowe C. R., Roque A. C. A.: Comparison of Fluorescence Labelling Techniques for the Selection of Affinity Ligands from Solid-Phase Combinatorial Libraries. Sep Sci Technol 2010, 45, 2187. <http://dx.doi.org/10.1080/01496395.2010.507447>
  • Maldonado Ana G., Hageman Jos A., Mastroianni Sergio, Rothenberg Gadi: Backbone Diversity Analysis in Catalyst Design. Adv. Synth. Catal. 2009, 351, 387. <http://dx.doi.org/10.1002/adsc.200800574>
  • Jin Shan, Li Minyong, Zhu Chunyuan, Tran ViLinh, Wang Binghe: Computer-Based De Novo Design, Synthesis, and Evaluation of Boronic Acid-Based Artificial Receptors for Selective Recognition of Dopamine. Chem Eur J of Chem Bio 2008, 9, 1431. <http://dx.doi.org/10.1002/cbic.200700663>
  • Steindl Theodora M., Schuster Daniela, Wolber Gerhard, Laggner Christian, Langer Thierry: High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening. J Comput Aided Mol Design 2007, 20, 703. <http://dx.doi.org/10.1007/s10822-006-9066-y>