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List of works by Andreas Zell

4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening ⬇️

scientific article published on July 6, 2011

A ranking method for the concurrent learning of compounds with various activity profiles

scientific article

Atomic local neighborhood flexibility incorporation into a structured similarity measure for QSAR

scientific article published on 01 March 2009

BowTieBuilder: modeling signal transduction pathways

scientific article published on 30 June 2009

Data and Graph Mining in Chemical Space for ADME and Activity Data Sets

Efficient extraction of canonical spatial relationships using a recursive enumeration of k-subsets

Estimation of the applicability domain of kernel-based machine learning models for virtual screening

scientific article

Feature selection for descriptor based classification models. 1. Theory and GA-SEC algorithm

scientific article published in May 2004

Feature selection for descriptor based classification models. 2. Human intestinal absorption (HIA).

scientific article published on May 2004

Inferring multi-target QSAR models with taxonomy-based multi-task learning.

scientific article published on 11 July 2013

Interpreting linear support vector machine models with heat map molecule coloring ⬇️

scientific article published on March 25, 2011

JSBML: a flexible Java library for working with SBML.

scientific article

JSBML: a flexible and entirely Java-based library for working with SBML

JSBML: a flexible and entirely Java-based library for working with SBML

KEGGtranslator: visualizing and converting the KEGG PATHWAY database to various formats

scientific article (publication date: 15 August 2011)

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

scientific article (publication date: April 2006)

Modeling and benchmark data set for the inhibition of c-Jun N-terminal kinase-3.

scientific article

Modeling metabolic networks in C. glutamicum: a comparison of rate laws in combination with various parameter optimization strategies

scientific article

ModuleMaster: a new tool to decipher transcriptional regulatory networks

scientific article

Optimal assignment methods for ligand-based virtual screening

scientific article (publication date: 25 August 2009)

Optimization and visualization of the edge weights in optimal assignment methods for virtual screening

scientific article

Prediction of aqueous solubility and partition coefficient optimized by a genetic algorithm based descriptor selection method

scientific article published in May 2003

SBML2L(A)T(E)X: conversion of SBML files into human-readable reports

scientific article

SBMLSimulator: A Java Tool for Model Simulation and Parameter Estimation in Systems Biology

scientific article published on 18 December 2014

SBMLsqueezer: A CellDesigner plug-in to generate kinetic rate equations for biochemical networks

scientific article

The compressed feature matrix?a fast method for feature based substructure search ⬇️

scientific article published on April 26, 2003

The systems biology simulation core algorithm

scientific article

jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints ⬇️

scientific article (publication date: 10 January 2011)

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