Virtual Screening in Drug Discovery

Preface List of Contributors Perspectives on Virtual Screening Virtual Screening: Scope and Limitations, G. Klebe Addressing the Virtual Screening Challenge-The Flex* Approach, M. Gastreich, C. Lemmen, H. Briem, and M. Rarey An Analysis of Critical Factors Affecting Docking and Scoring, E. Perola, W.P. Walters, and P.S. Charifson Compound and Hit Suitability for Virtual Screening Compound Selection for Virtual Screening, T.I. Oprea, C. Bologa, and M. Olah Experimental Identification of Promiscuous, Aggregate-Forming Screening Hits, S.L. McGovern Ligand-Based Virtual Screening Appraoches Data Mining Approaches for Enhancement of Knowledge-Based Content of De Novo Chemical Libraries, N.P. Savchuk and V. Balakin Pharmacophore-Based Virtual Screening: A Practical Perspective, J.H. Van Drie Using Pharmacophore Multiplet Fingerprints for Virtual HTS, R.D. Clark, P.C. Fox, and E. Abrahamian Important Considerations Impacting Molecular Docking Potential Functions for Virtual Screening and Ligand Binding Calculations: Some Theoretical Considerations, K.A. Sharp Solvation-Based Scoring for High-Throughput Docking, T.S. Rush III, E. Manas, G. Tawa, and J. Alvarez Classification of Ligand-Receptor Complexes Based on Receptor Binding Site Characteristics, M.S.L. Lim-Wilby, T.A. Lyons, M. Dooley, A. Goupil-Lamy, S. Patel, C. Schneider, R. Hoffman, H-O. Bertrand, and O.F. Guner Docking Strategies and Algorithms A Practical Guide to DOCK 5, D.T. Moustakas, S.C.H. Pegg, and I.D. Kuntz Pharmacophore-Based Molecular Docking: A Practical Guide, D. Joseph-McCarthy, I.J. McFayden, J. Zou, G. Walker, and J.C. Alvarez Fragment Based High Throughput Docking, P. Kolb, M. Cecchini, D. Huang, and A. Caflisch Protein-Ligand Docking and Virtual Screening With GOLD, J.C. Cole, J. Willem, M. Nissink, and R. Taylor A Brief History of Glide: A New Paradigm for Docking and Scoring in Virtual Screening, T. A. Halgren, R. B. Murphy, and R.A. Friesner