(Q54152447)

1

object named as

Gerard J. P. van Westen

0 references

Adriaan P IJzerman

3

object named as

Adriaan P. IJzerman

0 references

author name string

Jörg K. Wegner

2

0 references

Herman W. T. van Vlijmen

4

0 references

A. Bender

What has computer-aided molecular design ever done for drug discovery?

5

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publication date

2011

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published in

MedChemComm

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volume

2

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issue

1

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page(s)

16-30

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cites work

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

The price of innovation: new estimates of drug development costs

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

A discussion of measures of enrichment in virtual screening: comparing the information content of descriptors with increasing levels of sophistication

21 January 2018

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https://api.crossref.org/works/10.1039%2FC0MD00165A

21 January 2018

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https://api.crossref.org/works/10.1039%2FC0MD00165A

Chemogenomic approaches to drug discovery: similar receptors bind similar ligands

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Chemogenomic approaches to rational drug design

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

QSAR and proteo-chemometric analysis of the interaction of a series of organic compounds with melanocortin receptor subtypes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

21 January 2018

Affinity fingerprinting

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

QSAR--how good is it in practice? Comparison of descriptor sets on an unbiased cross section of corporate data sets

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Improved approach for proteochemometrics modeling: application to organic compound--amine G protein-coupled receptor interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Biospectra analysis: model proteome characterizations for linking molecular structure and biological response

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Elucidation of structure-activity relationship pathways in biological screening data

21 January 2018

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https://api.crossref.org/works/10.1039%2FC0MD00165A

Characterization of activity landscapes using 2D and 3D similarity methods: consensus activity cliffs

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Development of proteo-chemometrics: a novel technology for the analysis of drug-receptor interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Proteochemometric mapping of the interaction of organic compounds with melanocortin receptor subtypes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Prediction of indirect interactions in proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Ligand prediction from protein sequence and small molecule information using support vector machines and fingerprint descriptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Multi-assay-based structure-activity relationship models: improving structure-activity relationship models by incorporating activity information from related targets.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Proteochemometric modeling reveals the interaction site for Trp9 modified alpha-MSH peptides in melanocortin receptors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Rough set-based proteochemometrics modeling of G-protein-coupled receptor-ligand interactions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Development and validation of a novel protein-ligand fingerprint to mine chemogenomic space: application to G protein-coupled receptors and their ligands.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Virtual screen for ligands of orphan G protein-coupled receptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Virtual screening of GPCRs: an in silico chemogenomics approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Proteochemometric modeling of HIV protease susceptibility

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Proteochemometric modeling of drug resistance over the mutational space for multiple HIV protease variants and multiple protease inhibitors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Proteochemometrics analysis of substrate interactions with dengue virus NS3 proteases

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Generalized modeling of enzyme-ligand interactions using proteochemometrics and local protein substructures

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Proteochemometric modelling of antibody-antigen interactions using SPOT synthesised peptide arrays

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Kinome-wide interaction modelling using alignment-based and alignment-independent approaches for kinase description and linear and non-linear data analysis techniques

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Proteochemometric recognition of stable kinase inhibition complexes using topological autocorrelation and support vector machines.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Peptide binding to the HLA-DRB1 supertype: a proteochemometrics analysis.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

A new method to estimate ligand-receptor energetics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Allosteric binding sites on cell-surface receptors: novel targets for drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Allosteric modulation of the adenosine family of receptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Inhibition of HIV-1 Replication by a Nonnucleoside Reverse Transcriptase Inhibitor

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Towards Proteome-Wide Interaction Models Using the Proteochemometrics Approach

21 January 2018

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https://api.crossref.org/works/10.1039%2FC0MD00165A

Allosteric modulation of G protein-coupled receptors: perspectives and recent developments

21 January 2018

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https://api.crossref.org/works/10.1039%2FC0MD00165A

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Extended-connectivity fingerprints

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Chemogenomics: Looking at biology through the lens of chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

How to recognize and workaround pitfalls in QSAR studies: a critical review

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

GRid-INdependent descriptors (GRIND): a novel class of alignment-independent three-dimensional molecular descriptors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Proteochemometrics modeling of the interaction of amine G-protein coupled receptors with a diverse set of ligands

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

A two-entropies analysis to identify functional positions in the transmembrane region of class A G protein-coupled receptors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Peptide quantitative structure-activity relationships, a multivariate approach.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Mining protein dynamics from sets of crystal structures using "consensus structures".

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

PSI: indexing protein structures for fast similarity search.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Local descriptors of protein structure: a systematic analysis of the sequence-structure relationship in proteins using short- and long-range interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Interaction model based on local protein substructures generalizes to the entire structural enzyme-ligand space.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

New chemical descriptors relevant for the design of biologically active peptides. A multivariate characterization of 87 amino acids.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

A new set of amino acid descriptors and its application in peptide QSARs.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Interpretable numerical descriptors of amino acid space.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Noncovalent interactions: defining cooperativity. Ligand binding aided by reduced dynamic behavior of receptors. Binding of bacterial cell wall analogues to ristocetin A.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Alanine scanning mutagenesis of Abeta(1-40) amyloid fibril stability

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Assessment of additive/nonadditive effects in structure-activity relationships: implications for iterative drug design

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

PLS-regression: a basic tool of chemometrics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Partial least-squares regression: a tutorial

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Megavariate analysis of environmental QSAR data. Part I--a basic framework founded on principal component analysis (PCA), partial least squares (PLS), and statistical molecular design (SMD).

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Molecular modeling of melanocortin receptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Interpretation of nonlinear QSAR models applied to Ames mutagenicity data

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Proteochemometric modeling of the inhibition complexes of matrix metalloproteinases with N-hydroxy-2-[(phenylsulfonyl)amino]acetamide derivatives using topological autocorrelation interaction matrix and model ensemble averaging

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Chemogenomic data analysis: prediction of small-molecule targets and the advent of biological fingerprint

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Identifying Important Risk Factors for Survival in Kidney Graft Failure Patients Using Random Survival Forests

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Gaussian processes: a method for automatic QSAR modeling of ADME properties.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Predicting lipophilicity of drug-discovery molecules using Gaussian process models.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Cross-validation as the objective function for variable-selection techniques

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Proteochemometrics mapping of the interaction space for retroviral proteases and their substrates

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Integrating statistical predictions and experimental verifications for enhancing protein-chemical interaction predictions in virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Generalized proteochemometric model of multiple cytochrome p450 enzymes and their inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0MD00165A

Random forest: a classification and regression tool for compound classification and QSAR modeling

21 January 2018

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.1021/CI034160G

The Problem of Overfitting

11 September 2021

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.1021/CI0342472