Volume 20, Issue 1

Perspectives in Drug Discovery and Design is now archived and no longer receiving submissions with this publisher. All articles published in the journal during its time with Springer will remain fully searchable through our websites.

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December 2000

16 articles in this issue

Combination of molecular similarity measures using data fusion
Claire M.R. Ginn
Peter Willett
John Bradshaw
OriginalPaper Pages: 1 - 16
Preface
Gerhard Klebe
Preface Pages: 7 - 11
Optimization of the drug-likeness of chemical libraries
Jens Sadowski
OriginalPaper Pages: 17 - 28
Generating consistent sets of thermodynamic and structural data for analysis of protein-ligand interactions
Thomas G. Davies
Jeremy R.H. Tame
Roderick E. Hubbard
OriginalPaper Pages: 29 - 42
Multiple molecular superpositioning as an effective tool for virtual database screening
Christian Lemmen
Marc Zimmermann
Thomas Lengauer
OriginalPaper Pages: 43 - 62
A recursive algorithm for efficient combinatorial library docking
Matthias Rarey
Thomas Lengauer
OriginalPaper Pages: 63 - 81
Modifications of the scoring function in FlexX for virtual screening applications
Martin Stahl
OriginalPaper Pages: 83 - 98
A knowledge-based scoring function for protein-ligand interactions: Probing the reference state
Ingo Muegge
OriginalPaper Pages: 99 - 114
Predicting binding modes, binding affinities and `hot spots' for protein-ligand complexes using a knowledge-based scoring function
Holger Gohlke
Manfred Hendlich
Gerhard Klebe
OriginalPaper Pages: 115 - 144
Hydrophobicity maps and docking of molecular fragments with solvation
Nicolas Majeux
Marco Scarsi
Amedeo Caflisch
OriginalPaper Pages: 145 - 169
Virtual screening with solvation and ligand-induced complementarity
Volker Schnecke
Leslie A. Kuhn
OriginalPaper Pages: 171 - 190
Similarity versus docking in 3D virtual screening
Jordi Mestres
Ronald M.A. Knegtel
OriginalPaper Pages: 191 - 207
Discovering high-affinity ligands from the computationally predicted structures and affinities of small molecules bound to a target: A virtual screening approach
Tami J. Marrone
Brock A. Luty
Peter W. Rose
OriginalPaper Pages: 209 - 230
In vitro and in silico affinity fingerprints: Finding similarities beyond structural classes
Hans Briem
Uta F. Lessel
OriginalPaper Pages: 231 - 244
Computer-assisted synthesis and reaction planning in combinatorial chemistry
Johann Gasteiger
Matthias Pförtner
Norbert Karg
OriginalPaper Pages: 245 - 264
Evaluation of reactant-based and product-based approaches to the design of combinatorial libraries
Valerie J. Gillet
Orazio Nicolotti
OriginalPaper Pages: 265 - 287

Volume 20, Issue 1

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