Kernel Approach to Molecular Similarity Based on Iterative Graph Similarity-Reference-Cited by-同舟云学术

Kernel Approach to Molecular Similarity Based on Iterative Graph Similarity

Published:2007-11-01 Issue:6 Volume:47 Page:2280-2286
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Rupp Matthias¹,Proschak Ewgenij¹,Schneider Gisbert¹

Affiliation:

1. Beilstein Endowed Chair for Cheminformatics, Johann Wolfgang Goethe-University, Siesmayerstrasse 70, 60323 Frankfurt am Main, Germany

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci700274r

Reference39 articles.

1. Chemical Similarity Searching

2. Handbook of Molecular Descriptors

3. Kernel Methods for Pattern Analysis

4. Haussler, D.Convolution kernels on discrete structures; Technical Report UCSC-CRL-99-10; Department of Computer Science, University of California: Santa Cruz, CA, 1999.

Cited by 61 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Machine learning methods for pKa prediction of small molecules: Advances and challenges;Drug Discovery Today;2022-12

2. Differential Multimolecule Fingerprint for Similarity Search─Making Use of Active and Inactive Compound Sets in Virtual Screening;Journal of Chemical Information and Modeling;2022-05-25

3. A More Female-Characterized Resting-State Brain: Graph Similarity Analyses of Sex Influence on the Human Brain Intrinsic Functional Network;Brain Topography;2022-04-30

4. Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies;npj Computational Materials;2021-10-15

5. Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase‐1 Inhibitors by Automated De Novo Design;Advanced Science;2021-06-27