LNCS 2810 Large Scale Mining of Molecular Fragments with Wildcards 1st Edition by Heiko Hofer, Christian Borgelt, Michael Berthold  ISBN 3540452311 9783540452317

LNCS 2810 – Large Scale Mining of Molecular Fragments with Wildcards 1st Edition by Heiko Hofer, Christian Borgelt, Michael R. Berthold  – Ebook PDF Instant Download/Delivery. 3540452311, 9783540452317

Full download LNCS 2810 – Large Scale Mining of Molecular Fragments with Wildcards 1st Edition after payment

 

 

Product details:

ISBN 10: 3540452311

ISBN 13: 9783540452317

Author:  Heiko Hofer, Christian Borgelt, Michael R. Berthold  

LNCS 2810 – Large Scale Mining of Molecular Fragments with Wildcards 1st Edition: The main task of drug discovery is to find novel bioactive molecules, i.e., chemical compounds that, for example, protect human cells against a virus. One way to support solving this task is to analyze a database of known and tested molecules with the aim to build a classifier that predicts whether a novel molecule will be active or inactive, so that future chemical tests can be focused on the most promising candidates. In [1] an algorithm for constructing such a classifier was proposed that uses molecular fragments to discriminate between active and inactive molecules. In this paper we present two extensions of this approach: A special treatment of rings and a method that finds fragments with wildcards based on chemical expert knowledge.

 

LNCS 2810 – Large Scale Mining of Molecular Fragments with Wildcards 1st Edition Table of contents:

1 Introduction

2 Molecular Fragment Mining

3 Rings

4 Fragments with Wildcards

5 Conclusions

 

People also search for LNCS 2810 – Large Scale Mining of Molecular Fragments with Wildcards 1st Edition:

molecular geometry flashcards with pictures
    
a molecular feature could be
    
the molecular fragment represented in the accompanying figure is
    
a molecular structure will prefer to have
    
a molecule labeled with a radioactive isotope
    
molecular weight fragments