(Q38911197)

7 September 2017

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title

Chemoinformatics as a Theoretical Chemistry Discipline (English)

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7 September 2017

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2

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7 September 2017

Alexandre Varnek

1

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7 September 2017

publication date

24 January 2011

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7 September 2017

published in

Molecular Informatics

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7 September 2017

volume

30

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7 September 2017

issue

1

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7 September 2017

page(s)

20-32

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Chemoinformatics: a new field with a long tradition

7 September 2017

cites work

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https://api.crossref.org/works/10.1002%2FMINF.201000100

Chemoinformatics: past, present, and future

21 January 2018

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Basic overview of chemoinformatics

21 January 2018

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Chemoinformatics—an introduction for computer scientists

21 January 2018

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A theory of the learnable

21 January 2018

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Exploration of structure-activity relationship determinants in analogue series

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201000100

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Chemography: the art of navigating in chemical space.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

A comparison of different approaches to Markush structure handling

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Inductive transfer of knowledge: application of multi-task learning and feature net approaches to model tissue-air partition coefficients.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

The signature molecular descriptor. 2. Enumerating molecules from their extended valence sequences.

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201000100

Reverse engineering chemical structures from molecular descriptors: how many solutions?

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201000100

Approaches to Measure Chemical Similarity– a Review

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Maximum common subgraph isomorphism algorithms for the matching of chemical structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Chemical Similarity Searching

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Molecular quantum similarity and the fundamentals of QSAR.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Ligand-based virtual screening by novelty detection with self-organizing maps

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201000100

Neural network studies. 4. Introduction to associative neural networks.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

The properties of known drugs. 1. Molecular frameworks

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

The scaffold tree--visualization of the scaffold universe by hierarchical scaffold classification

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Charting biologically relevant chemical space: a structural classification of natural products (SCONP)

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Bioactivity-guided mapping and navigation of chemical space.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Interactive exploration of chemical space with Scaffold Hunter

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201000100

SAR index: quantifying the nature of structure-activity relationships

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201000100

Scaffold topologies. 1. Exhaustive enumeration up to eight rings

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201000100

Scaffold topologies. 2. Analysis of chemical databases

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201000100

MTD-PLS: a PLS variant of the minimal topologic difference method. III. Mapping interactions between estradiol derivatives and the alpha estrogenic receptor.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

MTD-PLS: a PLS-based variant of the MTD method. A 3D-QSAR analysis of receptor affinities for a series of halogenated dibenzoxin and biphenyl derivatives

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

The core and most useful molecules in organic chemistry.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Expanding the ChemGPS chemical space with natural products

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

ChemGPS-NP: tuned for navigation in biologically relevant chemical space

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Independent component analysis: algorithms and applications

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

A new approach to near-infrared spectral data analysis using independent component analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Independent component analysis yields chemically interpretable latent variables in multivariate regression.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Modeling toxicity by using supervised kohonen neural networks

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Classification of substrates and inhibitors of P-glycoprotein using unsupervised machine learning approach.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Graph representation of molecular datasets: applications to dataset visualization and comparison using graph indices

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Quantifying the relationships among drug classes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

From structure-activity to structure-selectivity relationships: quantitative assessment, selectivity cliffs, and key compounds

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

On Outliers and Activity Cliffs - Why QSAR Often Disappoints

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Robust QSAR models using Bayesian regularized neural networks.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Ligand-based virtual screening using Bayesian networks.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

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/10.1002%2FMINF.201000100

Ranking chemical structures for drug discovery: a new machine learning approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

The One-Class Classification Approach to Data Description and to Models Applicability Domain

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201000100

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

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201000100

Chemometric analysis of ligand receptor complementarity: identifying Complementary Ligands Based on Receptor Information (CoLiBRI).

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Optimizing fragment and scaffold docking by use of molecular interaction fingerprints

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Collaborative filtering on a family of biological targets.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Genome scale enzyme-metabolite and drug-target interaction predictions using the signature molecular descriptor.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Protein-ligand interaction prediction: an improved chemogenomics approach.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

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/10.1002%2FMINF.201000100

Chapter 1. Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices)

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Estimation of Acid Dissociation Constants Using Graph Kernels

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Chapter 3. Pharmacophore-based Virtual Screening in Drug Discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Clustering Chemical Databases Using Adaptable Projection Cells and MCS Similarity Values

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000100

Graph Kernels for Molecular Similarity

21 January 2018

2 references

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000100

8 April 2023

https://opencitations.net/index/coci/api/v1/citations/10.1002/MINF.200900080

Properties of known drugs. 2. Side chains

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000100

Structure-activity relationship anatomy by network-like similarity graphs and local structure-activity relationship indices

8 April 2023

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000100

Chemical space and biology

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000100

Application of Molecular Quantum Similarity to QSAR

8 April 2023

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000100

Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000100

Modeling alcohol metabolism with the DARC/CALPHI system

8 April 2023

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000100

SAR maps: a new SAR visualization technique for medicinal chemists

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000100

MTD-PLS: A PLS-based variant of the MTD method. 2. Mapping ligand-receptor interactions. Enzymatic acetic acid esters hydrolysis

8 April 2023

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000100

Chemoinformatics methods for systematic comparison of molecules from natural and synthetic sources and design of hybrid libraries

8 April 2023

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000100

GPCR-tailored pharmacophore pattern recognition of small molecular ligands

8 April 2023

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000100

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000100

Radial clustergrams: visualizing the aggregate properties of hierarchical clusters

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000100

Handbook of Molecular Descriptors

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000100

8 April 2023

Chemical space travel

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000100

Using Molecular Quantum Similarity Measures as Descriptors in Quantitative Structure-Toxicity Relationships

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000100

8 April 2023

Identifiers

DOI

10.1002/MINF.201000100

1 reference

release_dzndjneluzgvdp7fxgr6dgminm

7 September 2017

Fatcat ID

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Fatcat

https://api.fatcat.wiki/v0/release/dzndjneluzgvdp7fxgr6dgminm

mapped directly with Wikidata item

24 November 2022

based on heuristic

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