Content
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
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