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target profile prediction and practical evaluation of a biginelli-type dihydropyrimidine compound library目标概要文件预测和实际的评估biginelli-type dihydropyrimidine化合物库
Pharmaceuticals 2011, 4, 1236-1247; doi:10.3390/ph4091236 OPEN ACCESS Pharmaceuticals ISSN 1424-8247 /journal/pharmaceuticals Article Target Profile Prediction and Practical Evaluation of a Biginelli-Type Dihydropyrimidine Compound Library Petra Schneider, Katharina Stutz †, Ladina Kasper †, Sarah Haller, Michael Reutlinger, Felix Reisen, Tim Geppert and Gisbert Schneider * Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Wolfgang-Pauli-Str. 10, CH-8093 Zurich, Switzerland † These authors contributed equally to this work. * Author to whom correspondence should be addressed; E-Mail: gisbert.schneider@pharma.ethz.ch; Tel.: +41-44-633-7438; Fax: +41-44-633-1379. Received: 26 August 2011; in revised form: 13 September 2011 / Accepted: 16 September 2011 / Published: 20 September 2011 Abstract: We present a self-organizing map (SOM) approach to predicting macromolecular targets for combinatorial compound libraries. The aim was to study the usefulness of the SOM in combination with a topological pharmacophore representation (CATS) for selecting biologically active compounds from a virtual combinatorial compound collection, taking the multi-component Biginelli dihydropyrimidine reaction as an example. We synthesized a candidate compound from this library, for which the SOM model suggested inhibitory activity against cyclin-dependent kinase 2 (CDK2) and other kinases. The predict
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