Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information (Q28530221)

31

0 references

Johann Gasteiger

17

0 references

Andreas Bender

0 references

Valery Tkachenko

32

0 references

Maria Grishina

16

0 references

Matthias Rupp

5

0 references

João Aires de Sousa

26

0 references

Vladimir Potemkin

15

0 references

Roberto Todeschini

11

0 references

Igor V. Tetko

33

0 references

Igor I. Baskin

19

0 references

Florian Nigsch

Florian Nigsch

29

0 references

Gilles Marcou

Gilles Marcou

13

0 references

Luc Patiny

Luc Patiny

30

0 references

Sergii Novotarskyi

2

Sergii Novotarskyi

0 references

Iurii Sushko

1

Iurii Sushko

0 references

author name string

Robert Körner

3

0 references

Anil Kumar Pandey

4

0 references

Wolfram Teetz

6

0 references

Stefan Brandmaier

7

0 references

Ahmed Abdelaziz

8

0 references

Volodymyr V. Prokopenko

9

0 references

Vsevolod Y. Tanchuk

10

0 references

Alexandre Varnek

12

0 references

Christof Schwab

18

0 references

Vladimir A. Palyulin

20

0 references

Eugene V. Radchenko

21

0 references

William J. Welsh

22

0 references

Vladyslav Kholodovych

23

0 references

Dmitriy Chekmarev

24

0 references

Artem Cherkasov

25

0 references

Qing-You Zhang

Journal of Computer - Aided Molecular Design

27

0 references

publication date

June 2011

0 references

published in

0 references

volume

25

0 references

page(s)

533-554

0 references

issue

6

0 references

exact match

https://scigraph.springernature.com/pub.10.1007/s10822-011-9440-2

0 references

cites work

Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics

has goal

uses method in cited work

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

19 March 2017

CiteULike CiTO annotations

The Blue Obelisk-interoperability in chemical informatics

2022

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Molecular structure input on the web

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

DrugBank: a comprehensive resource for in silico drug discovery and exploration

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Virtual Computational Chemistry Laboratory – Design and Description

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Science resources. Chemists want NIH to curtail database

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Chembench: a cheminformatics workbench

19 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Large-scale evaluation of log P predictors: local corrections may compensate insufficient accuracy and need of experimentally testing every other compound

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Application of screening methods, shape signatures and engineered biosensors in early drug discovery process

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Internet-based tools for communication and collaboration in chemistry

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Shape signatures: new descriptors for predicting cardiotoxicity in silico

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

29 September 2017

Of molecules and humans

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Shape Signatures: speeding up computer aided drug discovery

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Can we estimate the accuracy of ADME-Tox predictions?

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

In silico approaches to prediction of aqueous and DMSO solubility of drug-like compounds: trends, problems and solutions

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Prediction of enantiomeric excess in a combinatorial library of catalytic enantioselective reactions

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Application of ALOGPS 2.1 to predict log D distribution coefficient for Pfizer proprietary compounds

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Bioisosterism: A Rational Approach in Drug Design

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Estimation of aqueous solubility of chemical compounds using E-state indices

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Data modelling with neural networks: advantages and limitations.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Simple Method of Calculating Octanol/Water Partition Coefficient

29 September 2017

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

PubChem: Integrated Platform of Small Molecules and Biological Activities

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

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/10.1007%2FS10822-011-9440-2

Kernel approach to molecular similarity based on iterative graph similarity.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Benchmarking of linear and nonlinear approaches for quantitative structure-property relationship studies of metal complexation with ionophores.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

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/10.1007%2FS10822-011-9440-2

Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Prediction of enantiomeric selectivity in chromatography

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Physicochemical stereodescriptors of atomic chiral centers.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Molecular Descriptors for Chemoinformatics

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Optimization of parameters for semiempirical methods I. Method

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

A new paradigm for pattern recognition of drugs.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Genetic Algorithm for Predicting Structures and Properties of Molecular Aggregates in Organic Substances

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Technique for energy decomposition in the study of "receptor-ligand" complexes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Shape signatures: a new approach to computer-aided ligand- and receptor-based drug design

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Prediction of n-octanol/water partition coefficients from PHYSPROP database using artificial neural networks and E-state indices.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Genome-scale classification of metabolic reactions and assignment of EC numbers with self-organizing maps.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

A Method for Multiconformational Modeling of the Three‐Dimensional Shape of a Molecule

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Estimation of Acid Dissociation Constants Using Graph Kernels

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Predicting inhibitors of acetylcholinesterase by regression and classification machine learning approaches with combinations of molecular descriptors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Prediction of drug binding affinities by comparative binding energy analysis.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Fragmental descriptors with labeled atoms and their application in QSAR/QSPR studies

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Application of Associative Neural Networks for Prediction of Lipophilicity in ALOGPS 2.1 Program

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Application of ALOGPS to predict 1-octanol/water distribution coefficients, logP, and logD, of AstraZeneca in-house database

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Applicability domain for in silico models to achieve accuracy of experimental measurements

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

Computing chemistry on the web

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9440-2

A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition.

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Associative neural network.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Circular fingerprints: flexible molecular descriptors with applications from physical chemistry to ADME.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3131510

Neural network uncertainty assessment using Bayesian statistics: a remote sensing application

27 November 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21660515

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

An Updated Steroid Benchmark Set and Its Application in the Discovery of Novel Nanomolar Ligands of Sex Hormone-Binding Globulin

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21660515

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Large-scale systematic analysis of 2D fingerprint methods and parameters to improve virtual screening enrichments

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21660515

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Electronic-Topological Investigation of theStructure - Acetylcholinesterase Inhibitor Activity Relationship in the Series of N-Benzylpiperidine Derivatives

1 reference

4 April 2022

https://opencitations.net/index/coci/api/v1/references/10.1007/S10822-011-9440-2

Identifiers

DOI

10.1007/S10822-011-9440-2

1 reference

journals/jcamd/SushkoNKPRTBAPTTVMEPGGSBPRWKCCAZBNPWTT11

4265086

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

4265086

1 reference

1 reference

1 reference