Graph kernels for chemical informatics
Top Cited Papers
- 12 September 2005
- journal article
- research article
- Published by Elsevier in Neural Networks
- Vol. 18 (8) , 1093-1110
- https://doi.org/10.1016/j.neunet.2005.07.009
Abstract
No abstract availableKeywords
This publication has 42 references indexed in Scilit:
- On the relationship between deterministic and probabilistic directed Graphical models: From Bayesian networks to recursive neural networksNeural Networks, 2005
- ChemDB: a public database of small molecules and related chemoinformatics resourcesBioinformatics, 2005
- Chemical space and biologyNature, 2004
- A Modification of the Jaccard–Tanimoto Similarity Index for Diverse Selection of Chemical Compounds Using Binary StringsTechnometrics, 2002
- Inductive learning algorithms and representations for text categorizationPublished by Association for Computing Machinery (ACM) ,1998
- On the Properties of Bit String-Based Measures of Chemical SimilarityJournal of Chemical Information and Computer Sciences, 1998
- Hybrid Modeling, HMM/NN Architectures, and Protein ApplicationsNeural Computation, 1996
- Support-vector networksMachine Learning, 1995
- Use of a neural network to determine the boiling point of alkanesJournal of the Chemical Society, Faraday Transactions, 1994
- Structure-activity relationship of mutagenic aromatic and heteroaromatic nitro compounds. Correlation with molecular orbital energies and hydrophobicityJournal of Medicinal Chemistry, 1991