Kernel Functions for Attributed Molecular Graphs – A New Similarity‐Based Approach to ADME Prediction in Classification and Regression

No abstract is available for this paper.

• Publication year

  2006

• Venue

  Qsar & Combinatorial Science

• Publication date

  2006-04-01

• Fields of study

  Chemistry, Computer Science

• Identifiers
  DOI 10.1002/QSAR.200510135
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Statistical Learning Theory

  2021influential reference
• Kernel Methods in Computational Biology

  2005cited by this paper
• Optimal assignment kernels for attributed molecular graphs

  2005cited by this paper
• ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors [J. Chem. Inf. Comput. Sci. 43, 2137-2152 (2003)]

  2004cited by this paper
• Feature Selection for Descriptor Based Classification Models. 1. Theory and GA-SEC Algorithm

  2004cited by this paper
• Inexact Matching String Kernels for Protein Classification

  2004cited by this paper
• Chemoinformatics

  2004cited by this paper
• Towards Optimal Descriptor Subset Selection with Support Vector Machines in Classification and Regression

  2004influential reference
• Feature Selection for Descriptor Based Classification Models. 2. Human Intestinal Absorption (HIA)

  2004cited by this paper
• Kernel Methods for Pattern Analysis

  2004cited by this paper
• Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification

  2003cited by this paper
• ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors

  2003cited by this paper
• The Compressed Feature Matrix—a novel descriptor for adaptive similarity search

  2003cited by this paper
• ADMET in silico modelling: towards prediction paradise?

  2003influential reference
• Marginalized Kernels Between Labeled Graphs

  2003cited by this paper
• Kernel independent component analysis

  2003cited by this paper
• Gene Selection for Cancer Classification using Support Vector Machines

  2002cited by this paper
• Learning the Kernel Matrix with Semidefinite Programming

  2002cited by this paper
• Fast Kernels for String and Tree Matching

  2002cited by this paper
• Development of new hydrogen-bond descriptors and their application to comparative molecular field analyses.

  2002cited by this paper
• ADME evaluation in drug discovery

  2002cited by this paper
• Do structurally similar molecules have similar biological activity?

  2002cited by this paper
• Handbook of Molecular Descriptors

  2002cited by this paper
• Kernel Partial Least Squares Regression in Reproducing Kernel Hilbert Space

  2002cited by this paper
• Pharmacokinetically based mapping device for chemical space navigation.

  2002cited by this paper
• Learning with Kernels: support vector machines, regularization, optimization, and beyond

  2001influential reference
• QSAR Model for Drug Human Oral Bioavailability1

  2000influential reference
• The Nature of Statistical Learning Theory

  2000cited by this paper
• Kernel and Nonlinear Canonical Correlation Analysis

  2000cited by this paper
• QSAR model for drug human oral bioavailability.

  2000cited by this paper
• A simple model for the prediction of blood-brain partitioning.

  2000cited by this paper
• Drug Liposome Partitioning as a Tool for the Prediction of Human Passive Intestinal Absorption

  1999cited by this paper
• Automated Pharmacophore Identification for Large Chemical Data Sets1

  1999cited by this paper
• Automated Pharmacophore Identification for Large Chemical Data Sets.

  1999cited by this paper
• Similarity Measures

  1999cited by this paper
• Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure

  1998influential reference
• Correlating Partitioning and Caco-2 Cell Permeability of Structurally Diverse Small Molecular Weight Compounds

  1998influential reference
• Feature trees: A new molecular similarity measure based on tree matching

  1998cited by this paper
• Physicochemical high throughput screening: parallel artificial membrane permeation assay in the description of passive absorption processes.

  1998influential reference
• In Vitro Permeability Across Caco-2 Cells (Colonic) Can Predict In Vivo (Small Intestinal) Absorption in Man—Fact or Myth

  1997influential reference
• LEDA: a platform for combinatorial and geometric computing

  1997cited by this paper
• No free lunch theorems for optimization

  1997cited by this paper
• Selection of Relevant Features and Examples in Machine Learning

  1997cited by this paper
• Polar Molecular Surface Properties Predict the Intestinal Absorption of Drugs in Humans

  1997influential reference
• Ring Perception Using Breadth-First Search

  1996cited by this paper
• Support-Vector Networks

  1995cited by this paper
• The Nature of Statistical Learning

  1995influential reference
• No Free Lunch Theorems for Search

  1995cited by this paper
• NP-Completeness of Searches for Smallest Possible Feature Sets

  1994cited by this paper
• A two-step chirality transfer from (−)-endo- to (−)-exo-tricyclo[5.2.1.026]deca-4,8-dien-3-one

  1993cited by this paper
• Chemical Graph Theory: Introduction and Fundamentals

  1991cited by this paper
• Atom pairs as molecular features in structure-activity studies: definition and applications

  1985cited by this paper
• A new model for calculating atomic charges in molecules

  1978cited by this paper

• Topological regression as an interpretable and efficient tool for quantitative structure-activity relationship modeling

  2024cites this paper
• Data-Driven Modeling Methods and Techniques for Pharmaceutical Processes

  2023cites this paper
• Deep Learning Methods for Small Molecule Drug Discovery: A Survey

  2023cites this paper
• In Silico Molecular Docking Analysis of the Potential role of Reticuline and Coclaurine as Anti-colorectal Cancer Alkaloids

  2022cites this paper
• Deep graph similarity learning: a survey. (English

  2022cites this paper
• Kernel Methods for Predicting Yields of Chemical Reactions

  2021cites this paper
• Deep graph similarity learning: a survey

  2019cites this paper
• A new method for retrieving batik shape patterns

  2018cites this paper
• Improved Prediction of Blood–Brain Barrier Permeability Through Machine Learning with Combined Use of Molecular Property-Based Descriptors and Fingerprints

  2018cites this paper
• Prediction and Optimization of Pharmacokinetic and Toxicity Properties of the Ligand.

  2018cites this paper
• Two-class support vector machine with new kernel function based on paths of features for predicting chemical activity

  2017cites this paper
• PyDescriptor : A new PyMOL plugin for calculating thousands of easily understandable molecular descriptors

  2017cites this paper
• Machine Learning Approach for Prediction and Search: Application to Methane Storage in a Metal–Organic Framework

  2016cites this paper
• Predicting activity approach based on new atoms similarity kernel function.

  2015cites this paper
• Applying machine learning techniques for ADME-Tox prediction: a review

  2015cites this paper
• pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

  2015cites this paper
• Sparse Learning over Infinite Subgraph Features

  2014cites this paper
• Optimization and visualization of the edge weights in optimal assignment methods for virtual screening

  2013cites this paper
• Classification models for safe drug molecules.

  2013cites this paper
• Statistical and Machine Learning Approaches for Network Analysis

  2012cites this paper
• Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis?

  2012cites this paper
• Optimizing the Edge Weights in Optimal Assignment Methods for Virtual Screening with Particle Swarm Optimization

  2012cites this paper
• Multiple Kernel Learning for Drug Discovery

  2012cites this paper
• Graph-based similarity concepts in virtual screening.

  2011cites this paper
• Learning to Predict Protein Location and Network Properties via Knowledge Transfer

  2011influential citation
• 4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening

  2011cites this paper
• Optimal Assignment Kernels for ADME in Silico Prediction

  2011cites this paper
• A prediction model for oral bioavailability of drugs using physicochemical properties by support vector machine

  2011cites this paper
• Genome-wide Protein-chemical Interaction Prediction

  2011influential citation
• Fast Data Mining with Sparse Chemical Graph Fingerprints by Estimating the Probability of Unique Patterns

  2011cites this paper
• Estimation of the applicability domain of kernel-based machine learning models for virtual screening

  2010cites this paper
• Probabilistic Modeling of Conformational Space for 3D Machine Learning Approaches

  2010cites this paper
• Predicting chemical activities from structures by attributed molecular graph classification

  2010cites this paper
• Graph kernels for chemoinformatics

  2010cites this paper
• The OAKPLAN Case-Based Planner á

  2010cites this paper
• 9. Kernel Function Applications in Cheminformatics

  2010cites this paper
• Genetic programming for QSAR investigation of docking energy

  2010cites this paper
• Graph Kernels for Molecular Similarity

  2010cites this paper
• GPD: A Graph Pattern Diffusion Kernel for Accurate Graph Classification with Applications in Cheminformatics

  2010cites this paper
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  2010cites this paper
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  2010cites this paper
• Classification and interpretation in quantitative structure-activity relationships

  2010cites this paper
• Graph Wavelet Alignment Kernels for Drug Virtual Screening

  2009cites this paper
• Optimal assignment methods for ligand-based virtual screening

  2009cites this paper
• An integrated scheme for feature selection and parameter setting in the support vector machine modeling and its application to the prediction of pharmacokinetic properties of drugs

  2009cites this paper
• gBoost: a mathematical programming approach to graph classification and regression

  2009cites this paper
• Chronic Rat Toxicity Prediction of Chemical Compounds Using Kernel Machines

  2009cites this paper
• Workshop co-chairs

  2009cites this paper
• The use of machine learning and nonlinear statistical tools for ADME prediction

  2009cites this paper
• Two-step hierarchical assignments on molecular graphs

  2009cites this paper
• Prediction of Drug‐Likeness and its Integration into the Drug Discovery Process

  2009cites this paper
• CPM : A Graph Pattern Matching Kernel with Diffusion for Accurate Graph Classification

  2008cites this paper
• Graph Kernels

  2008cites this paper
• GPM: A graph pattern matching kernel with diffusion for chemical compound classification

  2008influential citation
• 8th International Workshop on Data Mining in Bioinformatics (BIOKDD 2008)

  2008cites this paper
• Kernel functions for graph classification

  2008influential citation
• Partial least squares regression for graph mining

  2008cites this paper
• Chemical Compound Classification with Automatically Mined Structure Patterns

  2007cites this paper
• Recent advances in chemoinformatics.

  2007cites this paper
• Genetic programming for computational pharmacokinetics in drug discovery and development

  2007cites this paper
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  2006cites this paper
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  2006cites this paper
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  2006cites this paper
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