Ausgabe 1/2000
Inhalt (16 Artikel)
Combination of molecular similarity measures using data fusion
Claire M.R. Ginn, Peter Willett, John Bradshaw
Generating consistent sets of thermodynamic and structural data for analysis of protein-ligand interactions
Thomas G. Davies, Jeremy R.H. Tame, Roderick E. Hubbard
Multiple molecular superpositioning as an effective tool for virtual database screening
Christian Lemmen, Marc Zimmermann, Thomas Lengauer
Predicting binding modes, binding affinities and `hot spots' for protein-ligand complexes using a knowledge-based scoring function
Holger Gohlke, Manfred Hendlich, Gerhard Klebe
Hydrophobicity maps and docking of molecular fragments with solvation
Nicolas Majeux, Marco Scarsi, Catherine Tenette-Souaille, Amedeo Caflisch
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
In vitro and in silico affinity fingerprints: Finding similarities beyond structural classes
Hans Briem, Uta F. Lessel
Computer-assisted synthesis and reaction planning in combinatorial chemistry
Johann Gasteiger, Matthias Pförtner, Markus Sitzmann, Robert Höllering, Oliver Sacher, Thomas Kostka, Norbert Karg
Evaluation of reactant-based and product-based approaches to the design of combinatorial libraries
Valerie J. Gillet, Orazio Nicolotti