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Volume 1 / 1987 - Volume 26 / 2012
Formerly merged with Perspectives in Drug Discovery and Design (1993-2000)
1-2
Editorial Notes
Editorial
Terry Stouch and Peter Willett
3-22
Original Paper
Comparative QSAR studies on PAMPA/modified PAMPA for high throughput profiling of drug absorption potential with respect to Caco-2 cells and human intestinal absorption
Rajeshwar P. Verma, Corwin Hansch and Cynthia D. Selassie
23-32
Pushing the boundaries of 3D-QSAR
Richard D. Cramer and Bernd Wendt
33-52
Modeling chemical reactions for drug design
Johann Gasteiger
53-62
Evaluation of machine-learning methods for ligand-based virtual screening
Beining Chen, Robert F. Harrison, George Papadatos, Peter Willett and David J. Wood, et al.
63-86
Special Issue: Yvonne Martin Retirement
Outliers in SAR and QSAR: Is unusual binding mode a possible source of outliers?
Ki Hwan Kim
87-95
kScore: a novel machine learning approach that is not dependent on the data structure of the training set
Scott Oloff and Ingo Muegge
97-112
Antitumor Agents 252. Application of validated QSAR models to database mining: discovery of novel tylophorine derivatives as potential anticancer agents
Shuxing Zhang, Linyi Wei, Ken Bastow, Weifan Zheng and Arnold Brossi, et al.
113-119
Lead-like, drug-like or “Pub-like”: how different are they?
Tudor I. Oprea, Tharun Kumar Allu, Dan C. Fara, Ramona F. Rad and Lili Ostopovici, et al.
121-130
Design and characterization of an engineered gp41 protein from human immunodeficiency virus-1 as a tool for drug discovery
Kent D. Stewart, Kevin Steffy, Kevin Harris, John E. Harlan and Vincent S. Stoll, et al.
131-137
Improved estimation of ligand–macromolecule binding affinities by linear response approach using a combination of multi-mode MD simulation and QM/MM methods
Akash Khandelwal and Stefan Balaz
139-144
Enhancement of chemical rules for predicting compound reactivity towards protein thiol groups
James T. Metz, Jeffrey R. Huth and Philip J. Hajduk
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