Andreas Bender

发表

Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel

Isidro Cortes-Ciriano, Gerard J. P. van Westen, Guillaume Bouvier, 2015, Bioinform..

How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space

Andreas Bender, Alexios Koutsoukas, Shardul Paricharak, 2014, J. Chem. Inf. Model..

SPREAD—exploiting chemical features that cause differential activity behavior

Andreas Bender, Meir Glick, Ben Cornett, 2009 .

A novel applicability domain technique for mapping predictive reliability across the chemical space of a QSAR: reliability-density neighbourhood

Alex Alves Freitas, Andreas Bender, Natália Aniceto, 2016, Journal of Cheminformatics.

Target Fishing: A Single-Label or Multi-Label Problem? pdf

Richard E. Turner, Andreas Bender, Robert C. Glen, 2014, ArXiv.

Melting Point Prediction Employing k-Nearest Neighbor Algorithms and Genetic Parameter Optimization

Andreas Bender, Florian Nigsch, Bernd van Buuren, 2006, J. Chem. Inf. Model..

Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT)

Andreas Bender, Robert C. Glen, Hamse Y. Mussa, 2004, 2004 IEEE International Conference on Systems, Man and Cybernetics (IEEE Cat. No.04CH37583).

Extending in Silico Protein Target Prediction Models to Include Functional Effects

Andreas Bender, Ola Engkvist, Avid M. Afzal, 2018, Front. Pharmacol..

Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening

Andreas Bender, Aixia Yan, Yue Kong, 2017, J. Chem. Inf. Model..

Characterizing Bitterness: Identification of Key Structural Features and Development of a Classification Model

Andreas Bender, Robert C. Glen, Sarah Rodgers, 2006, J. Chem. Inf. Model..

Computational Methods Aiding Early-Stage Drug Design (Dagstuhl Seminar 13212)

Andreas Bender, Ziv Shkedy, Hinrich W. H. Göhlmann, 2013, Dagstuhl Reports.

Relating GPCRs pharmacological space based on ligands chemical similarities

Andreas Bender, Alexios Koutsoukas, Robert C. Glen, 2013, Journal of Cheminformatics.

Using a Human Drug Network for generating novel hypotheses about drugs

Andreas Bender, Hendrik Blockeel, Hossein Rahmani, 2016, Intell. Data Anal..

Analysis of Activity Space by Fragment Fingerprints, 2D Descriptors, and Multitarget Dependent Transformation of 2D Descriptors

Andreas Bender, Robert C. Glen, Alireza Givehchi, 2006, J. Chem. Inf. Model..

Experimental validation of in silico target predictions on synergistic protein targets

Isidro Cortes-Ciriano, Andreas Bender, Alexios Koutsoukas, 2013, Journal of Cheminformatics.

Random forest Gini importance favours SNPs with large minor allele frequency: impact, sources and recommendations

Carolin Strobl, Andreas Bender, Anne-Laure Boulesteix, 2012, Briefings Bioinform..

Harvesting Chemical Information from the Internet Using a Distributed Approach: ChemXtreme

Muthukumarasamy Karthikeyan, Andreas Bender, Subramanian Krishnan, 2006, J. Chem. Inf. Model..

Collaboration-Based Function Prediction in Protein-Protein Interaction Networks

Andreas Bender, Hendrik Blockeel, Hossein Rahmani, 2011, International Symposium on Intelligent Data Analysis.

An EMF-based toolkit for creation of domain-specific data services

Andreas Bender, Stefan Bozic, Ivan Kondov, 2014, 2014 2nd International Conference on Model-Driven Engineering and Software Development (MODELSWARD).

Erratum for "In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naı̈ve Bayes and Parzen-Rosenblatt Window"

Andreas Bender, Alexios Koutsoukas, Robert C. Glen, 2014, J. Chem. Inf. Model..

Efficient calculation of compound similarity based on maximum common subgraphs and its application to prediction of gene transcript levels

Marcel J. T. Reinders, Andreas Bender, Rogier J. P. van Berlo, 2013, Int. J. Bioinform. Res. Appl..

Predicting the functions of proteins in Protein-Protein Interaction networks from global information

Andreas Bender, Hendrik Blockeel, Hossein Rahmani, 2009, MLSB.

Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modelling

John P. Overington, Andreas Bender, Gerard J. P. van Westen, 2014, Journal of chemical biology.

A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication

Andreas Bender, Robert C. Glen, R. Glen, 2005, J. Chem. Inf. Model..

Adibender/Pammtutorial-Smj: Release V1.0.0

Andreas Bender, Fabian Scheipl, Andreas H. Groll, 2017 .

A Service-oriented Framework for Integration of Domain-specific Data Models in Scientific Workflows

Andreas Bender, Angela Poschlad, Stefan Bozic, 2013, ICCS.

A Large Descriptor Set and a Probabilistic Kernel-Based Classifier Significantly Improve Druglikeness Classification

Andreas Bender, Luhua Lai, Jianfeng Pei, 2007, J. Chem. Inf. Model..

Virtual Activity Profiling of Bioactive Molecules by 1D Fingerprinting

Andreas Bender, Aimy Sebastian, Vibin Ramakrishnan, 2010, Molecular informatics.

Data-Driven Derivation of an "Informer Compound Set" for Improved Selection of Active Compounds in High-Throughput Screening

Andreas Bender, Shardul Paricharak, Adriaan P. IJzerman, 2016, J. Chem. Inf. Model..

The discovery of antibacterial agents using diversity-oriented synthesis.

Andreas Bender, David R Spring, Martin Welch, 2009, Chemical communications.

Prospectively Validated Proteochemometric Models for the Prediction of Small-Molecule Binding to Bromodomain Proteins

Andreas Bender, Kathryn A Giblin, Samantha J Hughes, 2018, J. Chem. Inf. Model..

Annotating targets with pathways: extending approaches to mode of action analysis

Andreas Bender, Alexios Koutsoukas, Robert C. Glen, 2013, Journal of Cheminformatics.

Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Errors for Deep Neural Networks

Isidro Cortes-Ciriano, Andreas Bender, A. Bender, 2018, Journal of chemical information and modeling.

Understanding and predicting disease relationships through similarity fusion

Andreas Bender, Ian Roberts, Erin Oerton, 2018, Bioinform..

A Quantitative bgl Operon Model for E. coli Requires BglF Conformational Change for Sugar Transport

Andreas Bender, Paras Chopra, A. Bender, 2009, Trans. Comp. Sys. Biology.

Prediction of UGT-mediated Metabolism Using the Manually Curated MetaQSAR Database.

Andreas Bender, Avid M Afzal, Avid M. Afzal, 2019, ACS medicinal chemistry letters.

iPACOSE: an iterative algorithm for the estimation of gene regulation networks

Andreas Bender, Anne-Laure Boulesteix, Vincent Guillemot, 2012 .

Using Multiobjective Optimization and Energy Minimization to Design an Isoform-Selective Ligand of the 14-3-3 Protein

Michael T. M. Emmerich, Andreas Bender, Fons J. Verbeek, 2012, ISoLA.

Are phylogenetic trees suitable for chemogenomics analyses of bioactivity data sets: the importance of shared active compounds and choosing a suitable data embedding method, as exemplified on Kinases

Andreas Bender, Shardul Paricharak, Tom Klenka, 2013, Journal of Cheminformatics.

Significantly Improved HIV Inhibitor Efficacy Prediction Employing Proteochemometric Models Generated From Antivirogram Data

Gerard J. P. van Westen, Andreas Bender, Jörg K. Wegner, 2013, PLoS Comput. Biol..

A Fast and Quantitative Method for Post-translational Modification and Variant Enabled Mapping of Peptides to Genomes

Andreas Bender, Jyoti S. Choudhary, Christoph N. Schlaffner, 2018, Journal of visualized experiments : JoVE.

Comparing global and local likelihood score thresholds in multiclass laplacian-modified Naive Bayes protein target prediction.

Andreas Bender, Alexios Koutsoukas, Georgios Drakakis, 2015, Combinatorial chemistry & high throughput screening.

Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets

Gerard J. P. van Westen, Andreas Bender, Jörg K. Wegner, 2011 .

Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble

Andreas Bender, Austin B. Yongye, Karina Martínez-Mayorga, 2010, J. Comput. Aided Mol. Des..

Modeling Exposure-Lag-Response Associations with Penalized Piece-wise Exponential Models

Andreas Bender, Fabian Scheipl, Helmut Küchenhoff, 2016 .

Development of Universal Brake Test Data Exchange Format and Evaluation Standard

Andreas Bender, Karl Haesler, Claus Thomas, 2010 .

Orthologue chemical space and its influence on target prediction

Andreas Bender, Ola Engkvist, Avid M. Afzal, 2017, Bioinform..

Chemoinformatics-Based Classification of Prohibited Substances Employed for Doping in Sport

Andreas Bender, John B. O. Mitchell, David S. Palmer, 2006, J. Chem. Inf. Model..

Predicting Genes Involved in Human Cancer Using Network Contextual Information

Andreas Bender, Hendrik Blockeel, Hossein Rahmani, 2012, J. Integr. Bioinform..

“Plate Cherry Picking”: A Novel Semi-Sequential Screening Paradigm for Cheaper, Faster, Information-Rich Compound Selection

Andreas Bender, Meir Glick, Christian N Parker, 2007, Journal of biomolecular screening.

Maximizing gain in high-throughput screening using conformal prediction

Andreas Bender, Ulf Norinder, Avid M. Afzal, 2018, Journal of Cheminformatics.

Ligand-Target Prediction Using Winnow and Naive Bayesian Algorithms and the Implications of Overall Performance Statistics

Andreas Bender, Florian Nigsch, Jeremy L. Jenkins, 2008, J. Chem. Inf. Model..

General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks

Muthukumarasamy Karthikeyan, Andreas Bender, Robert C. Glen, 2005, J. Chem. Inf. Model..

Computational methods to support high-content screening: from compound selection and data analysis to postulating target hypotheses

Andreas Bender, Anne Kümmel, Daniela Gabriel, 2009, Expert opinion on drug discovery.

"Bayes Affinity Fingerprints" Improve Retrieval Rates in Virtual Screening and Define Orthogonal Bioactivity Space: When Are Multitarget Drugs a Feasible Concept?

Andreas Bender, Meir Glick, Jeremy L. Jenkins, 2006, J. Chem. Inf. Model..

Combining Aggregation with Pareto Optimization: A Case Study in Evolutionary Molecular Design

Thomas Bäck, Michael T. M. Emmerich, Andreas Bender, 2009, EMO.

Fishing the target of antitubercular compounds: in silico target deconvolution model development and validation.

Andreas Bender, Philip Prathipati, Ngai Ling Ma, 2009, Journal of proteome research.

Maximizing Gain in HTS Screening Using Conformal Prediction

Andreas Bender, Ulf Norinder, Avid M. Afzal, 2017, COPA.

Collaboration-Based Function Prediction in Protein-Protein Interaction Networks

Andreas Bender, Hendrik Blockeel, Hossein Rahmani, 2011, IDA.

Using a Human Disease Network for augmenting prior knowledge about diseases

Andreas Bender, Hendrik Blockeel, Hossein Rahmani, 2015, Intell. Data Anal..

Scaffold Diversity Analysis of Compound Data Sets Using an Entropy-Based Measure

José L. Medina-Franco, Andreas Bender, Thomas Scior, 2009 .

Andreas Bender, Meir Glick, Jeremy L. Jenkins, 2009, J. Chem. Inf. Model..

eMolTox: prediction of molecular toxicity with confidence

Andreas Bender, Fredrik Svensson, Azedine Zoufir, 2018, Bioinform..

Special Issue: Cheminformatics in Drug Discovery

Andreas Bender, Nathan Brown, A. Bender, 2018, ChemMedChem.

DeepSynergy: predicting anti-cancer drug synergy with Deep Learning

Andreas Bender, Sepp Hochreiter, Günter Klambauer, 2017, Bioinform..

Fast, Quantitative and Variant Enabled Mapping of Peptides to Genomes

Andreas Bender, Jyoti S. Choudhary, Christoph N. Schlaffner, 2017, Cell systems.

Ask the experts: focus on computational chemistry.

John Mitchell, Andreas Bender, Jürgen Bajorath, 2011, Future medicinal chemistry.

Understanding False Positives in Reporter Gene Assays: in Silico Chemogenomics Approaches To Prioritize Cell-Based HTS Data

Andreas Bender, Meir Glick, Jeremy L. Jenkins, 2007, J. Chem. Inf. Model..

A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: a potential strategy for receptor de-orphanization

Michael T. M. Emmerich, Andreas Bender, Adriaan P. IJzerman, 2010, BMC Bioinformatics.

Alpha Shapes Applied to Molecular Shape Characterization Exhibit Novel Properties Compared to Established Shape Descriptors

Andreas Bender, Paul A. Clemons, Taner Kaya, 2009, J. Chem. Inf. Model..

Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets

Gerard J. P. van Westen, Andreas Bender, Jörg K. Wegner, 2013, Journal of Cheminformatics.

Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity

Andreas Bender, Lewis H. Mervin, Lewis H Mervin, 2019, Journal of Cheminformatics.

KOALA: a new paradigm for election coverage

Andreas Bender, Helmut Küchenhoff, Alexander Bauer, 2018, AStA Advances in Statistical Analysis.

On the Implementation of Elliptic Curve Cryptosystems

Andreas Bender, Guy Castagnoli, A. Bender, 1989, CRYPTO.

Molecular dynamics simulations and docking of non-nucleoside reverse transcriptase inhibitors (NNRTIs): a possible approach to personalized HIV treatment

Andreas Bender, Oliver Korb, Peter J. Bond, 2012, Journal of Cheminformatics.

Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening

Andreas Bender, Isidro Cortés-Ciriano, Nicholas C. Firth, 2018, J. Chem. Inf. Model..

Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling

Andreas Bender, Robert C. Glen, David Marcus, 2015, Journal of Cheminformatics.

Conformal Regression for Quantitative Structure-Activity Relationship Modeling - Quantifying Prediction Uncertainty

Ola Spjuth, Isidro Cortes-Ciriano, Lars Carlsson, 2018, J. Chem. Inf. Model..

Revised classification of kinases based on bioactivity data: the importance of data density and choice of visualization

Andreas Bender, Shardul Paricharak, Tom Klenka, 2013, Journal of Cheminformatics.

Flexible 3D pharmacophores as descriptors of dynamic biological space.

Andreas Bender, Meir Glick, Alex M Clark, 2007, Journal of molecular graphics & modelling.

P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set

Andreas Bender, Hu Liang, Robert C. Glen, 2011, J. Chem. Inf. Model..

Using machine learning techniques for rationalising phenotypic readouts from a rat sleeping model

Andreas Bender, Alexios Koutsoukas, David A. Evans, 2013, Journal of Cheminformatics.

A multi-label approach to target prediction taking ligand promiscuity into account

Richard E. Turner, Andreas Bender, Robert C. Glen, 2015, Journal of Cheminformatics.

In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naïve Bayes and Parzen-Rosenblatt Window

Andreas Bender, Alexios Koutsoukas, Robert C. Glen, 2013, J. Chem. Inf. Model..

Predicting the binding type of compounds on the 4 adenosine receptors using proteochemometric models

Gerard J. P. van Westen, Andreas Bender, Olaf van den Hoven, 2010, J. Cheminformatics.

Enhancing search space diversity in multi-objective evolutionary drug molecule design using niching

Thomas Bäck, Michael T. M. Emmerich, Andreas Bender, 2009, GECCO.

Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?

Andreas Bender, Ola Engkvist, Thierry Kogej, 2017, Journal of chemical information and modeling.

Recognizing Pitfalls in Virtual Screening: A Critical Review

Andreas Bender, Dimitris K. Agrafiotis, Thierry Langer, 2012, J. Chem. Inf. Model..

Andreas Bender, Robert C. Glen, Andreas Klamt, 2005, CompLife.

Modelling compound cytotoxicity using conformal prediction and PubChem HTS data.

Andreas Bender, Ulf Norinder, Fredrik Svensson, 2017, Toxicology research.

From in silico target prediction to multi-target drug design: current databases, methods and applications.

Andreas Bender, Meir Glick, Alexios Koutsoukas, 2011, Journal of proteomics.

coalitions: Coalition probabilities in multi-party democracies

Andreas Bender, Alexander Bauer, 2018, J. Open Source Softw..

Computational Approaches in Cheminformatics and Bioinformatics: Guha/Computational Cheminfo and Bioinfo

Andreas Bender, Rajarshi Guha, A. Bender, 2011 .

Evolutionary design of selective adenosine receptor ligands

Michael T. M. Emmerich, Andreas Bender, Adriaan P. IJzerman, 2010, J. Cheminformatics.

Improving Screening Efficiency through Iterative Screening Using Docking and Conformal Prediction

Andreas Bender, Ulf Norinder, Fredrik Svensson, 2017, J. Chem. Inf. Model..

Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases

Andreas Bender, Robert C. Glen, Fredrik Svensson, 2017, Journal of Cheminformatics.

Target prediction utilising negative bioactivity data covering large chemical space

Andreas Bender, Ola Engkvist, Avid M. Afzal, 2015, Journal of Cheminformatics.

A generalized additive model approach to time-to-event analysis

Andreas Bender, Fabian Scheipl, Andreas H. Groll, 2018 .

Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

Andreas Bender, Robert C. Glen, Mark J. Williamson, 2012, J. Chem. Inf. Model..

Chemogenomics Approaches to Rationalizing the Mode-of-Action of Traditional Chinese and Ayurvedic Medicines

Andreas Bender, Alexios Koutsoukas, Robert C. Glen, 2013, J. Chem. Inf. Model..

Predicting the functions of proteins in PPI networks from global information

Andreas Bender, Hendrik Blockeel, Hossein Rahmani, 2009 .

In silico target prediction: identification of on- and off-targets for crop protection agents

Andreas Bender, Sebastian Rohrer, Rucha K. Chiddarwar, 2013, Journal of Cheminformatics.

Handbook of Chemoinformatics Algorithms (Chapman \& Hall/CRC Mathematical \& Computational Biology)

Andreas Bender, Jean-Loup Faulon, J. Faulon, 2010 .

Predicting genes involved in human cancer using network contextual information.

Andreas Bender, Hendrik Blockeel, Hossein Rahmani, 2012, Journal of integrative bioinformatics.

Handbook of Chemoinformatics Algorithms

Andreas Bender, Jean-Loup Faulon, J. Faulon, 2010 .

Molecular bioactivity extrapolation to novel targets by support vector machines

Gerard J. P. van Westen, Andreas Bender, Jörg K. Wegner, 2010, J. Cheminformatics.

Andreas Bender, Robert C. Glen, Hamse Y. Mussa, 2004, J. Chem. Inf. Model..

Evolved Cellular Automata for Protein Secondary Structure Prediction Imitate the Determinants for Folding Observed in Nature

Andreas Bender, Paras Chopra, A. Bender, 2007, Silico Biol..

Computational approaches in cheminformatics and bioinformatics

Andreas Bender, Rajarshi Guha, A. Bender, 2012 .

Reaction Network Generation

Andreas Bender, Pablo Carbonell, Jean-Loup Faulon, 2010 .

Encoding and Decoding Graphical Chemical Structures as Two-Dimensional (PDF417) Barcodes

Muthukumarasamy Karthikeyan, Andreas Bender, A. Bender, 2005, J. Chem. Inf. Model..

Chemogenomics approaches to rationalising compound action of traditional Chinese and Ayurvedic medicines

Andreas Bender, Alexios Koutsoukas, Robert Lowe, 2013, Journal of Cheminformatics.

Distributed Chemical Computing Using ChemStar: An Open Source Java Remote Method Invocation Architecture Applied to Large Scale Molecular Data from PubChem

Muthukumarasamy Karthikeyan, Andreas Bender, Subramanian Krishnan, 2008, J. Chem. Inf. Model..

Interaction-based feature selection for predicting cancer-related proteins in protein-protein interaction networks

Andreas Bender, Hendrik Blockeel, Hossein Rahmani, 2011 .

Expanding and understanding metabolite space

Andreas Bender, Theo H. Reijmers, Julio E. Peironcely, 2010, J. Cheminformatics.

Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds

Stephen Muggleton, Andreas Bender, Robert C. Glen, 2007, J. Comput. Aided Mol. Des..

Chemogenomics: Looking at biology through the lens of chemistry

Michael T. M. Emmerich, Gerard J. P. van Westen, Andreas Bender, 2009, Stat. Anal. Data Min..

Gaining Insight into Off-Target Mediated Effects of Drug Candidates with a Comprehensive Systems Chemical Biology Analysis

Bin Chen, Andreas Bender, Meir Glick, 2009, J. Chem. Inf. Model..

Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty

Andreas Bender, Ola Engkvist, Avid M. Afzal, 2021, Journal of Cheminformatics.

Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study

Andreas Bender, Chris de Graaf, Noel M. O'Boyle, 2021, Journal of Cheminformatics.

Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty

Andreas Bender, Ola Engkvist, Avid M. Afzal, 2021, Journal of Cheminformatics.

DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design pdf

Andreas Bender, Jos'e Miguel Hern'andez-Lobato, José Miguel Hernández-Lobato, 2021, J. Chem. Inf. Model..

Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity Predictions

Andreas Bender, Ola Engkvist, Avid M. Afzal, 2021, J. Chem. Inf. Model..

Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study

Andreas Bender, Chris de Graaf, Noel M. O'Boyle, 2021, Journal of Cheminformatics.

A Review of Biomedical Datasets Relating to Drug Discovery: A Knowledge Graph Perspective pdf

Andreas Bender, Ola Engkvist, Stephen Bonner, 2021, Briefings in bioinformatics.

Synthesis of Structurally Diverse N‐Substituted Quaternary‐Carbon‐Containing Small Molecules from α,α‐Disubstituted Propargyl Amino Esters

Andreas Bender, David R Spring, Leen Kalash, 2018, Chemistry.

The challenges involved in modeling toxicity data in silico: a review.

Andreas Bender, Supa Hannongbua, M Paul Gleeson, 2012, Current pharmaceutical design.

Global Mapping of Traditional Chinese Medicine into Bioactivity Space and Pathways Annotation Improves Mechanistic Understanding and Discovers Relationships between Therapeutic Action (Sub)classes

Andreas Bender, Xianjun Fu, Tai-Ping Fan, 2016, Evidence-based complementary and alternative medicine : eCAM.

Cover Picture: How Consistent are Publicly Reported Cytotoxicity Data? Large‐Scale Statistical Analysis of the Concordance of Public Independent Cytotoxicity Measurements (ChemMedChem 1/2016)

Isidro Cortes-Ciriano, Andreas Bender, A. Bender, 2016 .

Prospective Validation of a Comprehensive In silico hERG Model and its Applications to Commercial Compound and Drug Databases

Andreas Bender, Shagufta, A. Bender, 2010, ChemMedChem.

Conformal Regression for QSAR Modelling – Quantifying Prediction Uncertainty

Ola Spjuth, Isidro Cortes-Ciriano, Lars Carlsson, 2018 .

Applying drug synergy metrics to oncology combination screening data: agreements, disagreements and pitfalls.

Andreas Bender, Michael P Menden, Gudrun Ulrich-Merzenich, 2019, Drug discovery today.

Polypharmacological in Silico Bioactivity Profiling and Experimental Validation Uncovers Sedative-Hypnotic Effects of Approved and Experimental Drugs in Rat.

Andreas Bender, Georgios Drakakis, Suzanne C Brewerton, 2017, ACS chemical biology.

Understanding and Classifying Metabolite Space and Metabolite-Likeness

Andreas Bender, Julio E. Peironcely, Thomas Hankemeier, 2011, PloS one.

Skeletal diversity construction via a branching synthetic strategy.

Suzanne Fergus, Andreas Bender, Warren R. J. D. Galloway, 2006, Chemical communications.

Chemoinformatics-Based Classification of Prohibited Substances Employed for Doping in Sport.

Andreas Bender, John B. O. Mitchell, Edward O. Cannon, 2007 .

Neighbours of cancer-related proteins have key influence on pathogenesis and could increase the drug target space for anticancer therapies

Andreas Bender, Tamás Korcsmáros, Péter Csermely, 2017, npj Systems Biology and Applications.

Increased Diversity of Libraries from Libraries: Chemoinformatic Analysis of Bis‐Diazacyclic Libraries

José L. Medina-Franco, Andreas Bender, Ian T. Nabney, 2011, Chemical biology & drug design.

Skeletal diversity construction via a branching synthetic strategy.

Suzanne Fergus, Andreas Bender, David R Spring, 2006, Chemical communications.

Anti-MRSA agent discovery using diversity-oriented synthesis.

Andreas Bender, David R Spring, Martin Welch, 2008, Angewandte Chemie.

Analyzing molecular landscapes using random walks and information theory

Andreas Bender, Adriaan P. IJzerman, Johannes W. Kruisselbrink, 2009 .

Experimental confirmation of new drug-target interactions predicted by Drug Profile Matching.

Andreas Bender, Pál Czobor, András Málnási-Csizmadia, 2013, Journal of medicinal chemistry.

Developments in toxicogenomics: understanding and predicting compound-induced toxicity from gene expression data

Andreas Bender, Ioana Berindan-Neagoe, Dezső Módos, 2018, Molecular omics.

"Virtual fragment linking": an approach to identify potent binders from low affinity fragment hits.

Andreas Bender, Meir Glick, Mariusz Milik, 2008, Journal of medicinal chemistry.

Current Trends in Drug Sensitivity Prediction.

Isidro Cortes-Ciriano, Andreas Bender, Lewis H. Mervin, 2017, Current pharmaceutical design.

Diversity-oriented synthesis; a spectrum of approaches and results.

Andreas Bender, David R Spring, A. Bender, 2008, Organic & biomolecular chemistry.

Diversity selection, screening and quantitative structure–activity relationships of osmolyte‐like additive effects on the thermal stability of a monoclonal antibody

Andreas Bender, Oscar Méndez-Lucio, A. Bender, 2017, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

Databases: Compound bioactivities go public

Andreas Bender, Andreas Bender, A. Bender, 2010 .

Knowledge‐Based and Computational Approaches to In Vitro Safety Pharmacology

Andreas Bender, Jeremy L. Jenkins, Kamal Azzaoui, 2009 .

Prediction of Antibiotic Interactions Using Descriptors Derived from Molecular Structure.

Andreas Bender, Ian Stott, Murat Cokol, 2017, Journal of medicinal chemistry.

How Consistent are Publicly Reported Cytotoxicity Data? Large‐Scale Statistical Analysis of the Concordance of Public Independent Cytotoxicity Measurements

Andreas Bender, A. Bender, I. Cortés-Ciriano, 2016, ChemMedChem.

Modelling of compound combination effects and applications to efficacy and toxicity: state-of-the-art, challenges and perspectives.

Andreas Bender, Rajarshi Guha, Eugene Muratov, 2016, Drug discovery today.

Diversity-oriented synthesis of macrocyclic

Andreas Bender, Warren R. J. D. Galloway, David R. Spring, 2011 .

Plate-Based Diversity Selection Based on Empirical HTS Data to Enhance the Number of Hits and Their Chemical Diversity

Andreas Bender, Meir Glick, Dmitri Mikhailov, 2009, Journal of biomolecular screening.

Using Machine Learning to Predict Synergistic Antimalarial Compound Combinations With Novel Structures

Andreas Bender, Rajarshi Guha, Richard T. Eastman, 2018, Front. Pharmacol..

Chemoghemogenomics approaches in rationalizing compound action of traditional Chinese and Ayurvedic medicines

Andreas Bender, Alexios Koutsoukas, Tai-Ping Fan, 2014 .

Simultaneous Prediction of four ATP‐binding Cassette Transporters’ Substrates Using Multi‐label QSAR

Andreas Bender, Taravat Ghafourian, Natália Aniceto, 2016, Molecular informatics.

Diversity-Oriented Synthesis: A Spectrum of Approaches and Results

Andreas Bender, David R. Spring, Richard J. Spandl, 2008 .

Andreas Bender, Robert C. Glen, R. Glen, 2004, Organic & biomolecular chemistry.

Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features.

Andreas Bender, Gerard J P van Westen, Oscar Méndez-Lucio, 2014, Integrative biology : quantitative biosciences from nano to macro.

Mining protein dynamics from sets of crystal structures using “consensus structures”

Andreas Bender, Jörg K Wegner, Gerard J P van Westen, 2010, Protein science : a publication of the Protein Society.

Chemistry in Training and Test Sets Employing the Naïve Bayesian Classifier : Limitations of the Descriptor and the Importance of Balanced Screening for Dihydrofolate Reductase Inhibitors Using MOLPRINT 2 D , a Fast Fragment-Based Method

Andreas Bender, Robert C. Glen, Hamse Y. Mussa, 2005 .

Towards understanding polyol additive effects on the pH shift-induced aggregation of a monoclonal antibody using high throughput screening and quantitative structure-activity modeling.

Andreas Bender, Oscar Méndez-Lucio, A. Bender, 2017, International journal of pharmaceutics.

A prospective cross-screening study on G-protein-coupled receptors: lessons learned in virtual compound library design.

Andreas Bender, Stefan Verhoeven, Ross McGuire, 2012, Journal of medicinal chemistry.