(Q27062762)

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

PubMed

page(s)

221-241

0 references

cites work

2 references

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30 October 2021

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Bioclipse 2: a scriptable integration platform for the life sciences

30 October 2021

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30 October 2021

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XMPP for cloud computing in bioinformatics supporting discovery and invocation of asynchronous web services

30 October 2021

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30 October 2021

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State-of-the-art tools for computational site of metabolism predictions: comparative analysis, mechanistical insights, and future applications

30 October 2021

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Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse

30 October 2021

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Bio2RDF: Towards a mashup to build bioinformatics knowledge systems

30 October 2021

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30 October 2021

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Computational approaches for predicting CYP-related metabolism properties in the screening of new drugs

30 October 2021

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In silico models for the prediction of dose-dependent human hepatotoxicity

30 October 2021

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Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation

30 October 2021

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Finding new tricks for old drugs: an efficient route for public-sector drug discovery

30 October 2021

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In silico repositioning of approved drugs for rare and neglected diseases

30 October 2021

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Integrated in silico-in vitro strategy for addressing cytochrome P450 3A4 time-dependent inhibition

30 October 2021

1 reference

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DrugBank: a knowledgebase for drugs, drug actions and drug targets

30 October 2021

1 reference

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Predicting new molecular targets for known drugs

30 October 2021

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On the Importance of Standardisation in Life Sciences

30 October 2021

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Distributed structure-searchable toxicity (DSSTox) public database network: a proposal

30 October 2021

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In silico binary classification QSAR models based on 4D-fingerprints and MOE descriptors for prediction of hERG blockage.

30 October 2021

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Algorithms for network analysis in systems-ADME/Tox using the MetaCore and MetaDrug platforms.

30 October 2021

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Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development

30 October 2021

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ACToR — Aggregated Computational Toxicology Resource

30 October 2021

1 reference

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Computational prediction of drug binding and rationalisation of selectivity towards cytochromes P450

30 October 2021

1 reference

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Modelling in vitro hepatotoxicity using molecular interaction fields and SIMCA.

30 October 2021

1 reference

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Shape signatures: new descriptors for predicting cardiotoxicity in silico

30 October 2021

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Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis

30 October 2021

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Molecular determinants for the interaction of the valvulopathic anorexigen norfenfluramine with the 5-HT2B receptor

30 October 2021

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PubChem: a public information system for analyzing bioactivities of small molecules

30 October 2021

1 reference

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MetaSite: understanding metabolism in human cytochromes from the perspective of the chemist

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Role of metabolism in drug-induced idiosyncratic hepatotoxicity

30 October 2021

1 reference

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Cellular imaging predictions of clinical drug-induced liver injury

30 October 2021

1 reference

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hERG classification model based on a combination of support vector machine method and GRIND descriptors

30 October 2021

1 reference

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Screening the receptorome: an efficient approach for drug discovery and target validation

30 October 2021

1 reference

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Evaluation of computational docking to identify pregnane X receptor agonists in the ToxCast database

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

The SMARTCyp cytochrome P450 metabolism prediction server

30 October 2021

1 reference

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Toward a Comprehensive Molecular Design Framework for Reduced Hazard

30 October 2021

1 reference

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In silico prediction of pregnane X receptor activators by machine learning approaches.

30 October 2021

1 reference

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Towards a new age of virtual ADME/TOX and multidimensional drug discovery

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Model and prototype for querying multiple linked scientific datasets

30 October 2021

1 reference

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Public databases supporting computational toxicology

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Methods for predicting human drug metabolism

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Biomedical semantics in the Semantic Web

30 October 2021

1 reference

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Towards interoperable and reproducible QSAR analyses: Exchange of datasets

30 October 2021

1 reference

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Classification of kinase inhibitors using a Bayesian model

30 October 2021

1 reference

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In silico and in vitro screening for inhibition of cytochrome P450 CYP3A4 by comedications commonly used by patients with cancer.

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Techniques: application of systems biology to absorption, distribution, metabolism, excretion and toxicity

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Collaborative development of predictive toxicology applications

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Chem2Bio2RDF: a semantic framework for linking and data mining chemogenomic and systems chemical biology data

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Reaction site mapping of xenobiotic biotransformations

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Studies on the metabolism of troglitazone to reactive intermediates in vitro and in vivo. Evidence for novel biotransformation pathways involving quinone methide formation and thiazolidinedione ring scission.

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Evidence for possible involvement of 5-HT(2B) receptors in the cardiac valvulopathy associated with fenfluramine and other serotonergic medications

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Why drugs fail--a study on side effects in new chemical entities.

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Screening the receptorome to discover the molecular targets for plant-derived psychoactive compounds: a novel approach for CNS drug discovery

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI). Interview by Wendy A. Warr

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Chemistry: It's not easy being green

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

A predictive ligand-based Bayesian model for human drug-induced liver injury

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Progress in predicting human ADME parameters in silico

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Predicting cytotoxicity from heterogeneous data sources with Bayesian learning.

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Minimum information about a microarray experiment (MIAME)-toward standards for microarray data

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Systems-ADME/Tox: resources and network approaches

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Effects of antipsychotic drugs on I(to), I (Na), I (sus), I (K1), and hERG: QT prolongation, structure activity relationship, and network analysis

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

Bioactivation and hepatotoxicity of nitroaromatic drugs

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

The role of metabolic activation in drug-induced hepatotoxicity

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10

A novel method for generation of signature networks as biomarkers from complex high throughput data

30 October 2021

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1007/978-1-62703-050-2_10