Improving data mining strategies for drug design.

[1]  Jürgen Bajorath,et al.  Frequency of Occurrence and Potency Range Distribution of Activity Cliffs in Bioactive Compounds , 2012, J. Chem. Inf. Model..

[2]  Jürgen Bajorath,et al.  Exploring activity cliffs in medicinal chemistry. , 2012, Journal of medicinal chemistry.

[3]  Visakan Kadirkamanathan,et al.  Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity , 2010, J. Chem. Inf. Model..

[4]  Jameed Hussain,et al.  Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets , 2010, J. Chem. Inf. Model..

[5]  J. Mestres,et al.  On the origins of drug polypharmacology , 2013 .

[6]  Anne Mai Wassermann,et al.  Large-scale exploration of bioisosteric replacements on the basis of matched molecular pairs. , 2011, Future medicinal chemistry.

[7]  Daniel J. Warner,et al.  Matched molecular pairs as a medicinal chemistry tool. , 2011, Journal of medicinal chemistry.

[8]  Evan Bolton,et al.  PubChem's BioAssay Database , 2011, Nucleic Acids Res..

[9]  John P. Overington,et al.  ChEMBL: a large-scale bioactivity database for drug discovery , 2011, Nucleic Acids Res..

[10]  Schmid,et al.  "Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening. , 1999, Angewandte Chemie.

[11]  J. Bajorath,et al.  Compound promiscuity: what can we learn from current data? , 2013, Drug discovery today.

[12]  G. Nolan,et al.  Computational solutions to large-scale data management and analysis , 2010, Nature Reviews Genetics.

[13]  Jürgen Bajorath,et al.  Polypharmacology Directed Compound Data Mining: Identification of Promiscuous Chemotypes with Different Activity Profiles and Comparison to Approved Drugs , 2010, J. Chem. Inf. Model..

[14]  J. Bajorath,et al.  Global assessment of scaffold hopping potential for current pharmaceutical targets , 2010 .

[15]  Anne Mai Wassermann,et al.  Systematic Assessment of Compound Series with SAR Transfer Potential , 2012, J. Chem. Inf. Model..

[16]  Jürgen Bajorath,et al.  MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs , 2012, J. Chem. Inf. Model..