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

Alexandre Varnek

12

Alexandre Varnek

0 references

Vladimir Palyulin

20

Vladimir A. Palyulin

0 references

Eugene Radchenko

21

Eugene V. Radchenko

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

Christof Schwab

18

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

language of work or name

English

0 references

published in

0 references

volume

25

0 references

issue

6

0 references

page(s)

533-554

0 references

cites work

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

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

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

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

29 September 2017

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Internet-based tools for communication and collaboration in chemistry

29 September 2017

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Shape signatures: new descriptors for predicting cardiotoxicity in silico

29 September 2017

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29 September 2017

Of molecules and humans

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Shape Signatures: speeding up computer aided drug discovery

29 September 2017

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Can we estimate the accuracy of ADME-Tox predictions?

29 September 2017

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

29 September 2017

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

29 September 2017

1 reference

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

29 September 2017

1 reference

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Bioisosterism: A Rational Approach in Drug Design

29 September 2017

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

29 September 2017

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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

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Data modelling with neural networks: advantages and limitations.

29 September 2017

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Simple Method of Calculating Octanol/Water Partition Coefficient

29 September 2017

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PubChem: Integrated Platform of Small Molecules and Biological Activities

21 January 2018

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

21 January 2018

1 reference

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Kernel approach to molecular similarity based on iterative graph similarity

21 January 2018

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

21 January 2018

1 reference

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

21 January 2018

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

21 January 2018

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

21 January 2018

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Prediction of enantiomeric selectivity in chromatography

21 January 2018

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Physicochemical stereodescriptors of atomic chiral centers

21 January 2018

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Molecular Descriptors for Chemoinformatics, Second, Revised and Enlarged Edition

21 January 2018

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

21 January 2018

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Optimization of parameters for semiempirical methods I. Method

21 January 2018

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A new paradigm for pattern recognition of drugs

21 January 2018

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

21 January 2018

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

21 January 2018

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21 January 2018

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

21 January 2018

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

21 January 2018

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

21 January 2018

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

21 January 2018

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21 January 2018

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Estimation of Acid Dissociation Constants Using Graph Kernels

21 January 2018

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

21 January 2018

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

21 January 2018

1 reference

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Prediction of drug binding affinities by comparative binding energy analysis

21 January 2018

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Neural network studies. 4. Introduction to associative neural networks

21 January 2018

1 reference

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

21 January 2018

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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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

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Associative neural network

27 November 2018

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

27 November 2018

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

27 November 2018

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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

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Rule-Based Systems to Predict Lipophilicity

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

Identifiers

DOI

10.1007/S10822-011-9440-2

1 reference

journals/jcamd/SushkoNKPRTBAPTTVMEPGGSBPRWKCCAZBNPWTT11

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

1 reference

PubMed publication ID

21660515

1 reference