(redirected from Chemoinformatics)
The field of chemistry that integrates chemical data with analytic and molecular design tools finding the 'best- fitting' compounds to address particular targets; cheminformatics encompasses diversity analysis and library design, virtual screening, rational drug design, and tools and approaches for predicting activity and other properties from structure
References in periodicals archive ?
M2 PRESSWIRE-August 20, 2019-: Chemoinformatics Market Size Is Projected To Boost Growth Owing To Increasing Importance Towards Development of Various Drug Validation Techniques Till 2024 | Million Insights
The authors relied on high-resolution mass spectrometry to study the composition of humic samples and chemoinformatics to analyse their findings.
Among their topics are invasive species or sustainable water filters: a student-led laboratory investigation into locally sourced biomass-based adsorbents for sustainable water treatment, recent developments in applying carbohydrates as renewable feedstock for synthesizing nitrogen-containing compounds, an introductory course in green chemistry: progress and lessons learned, introduction to chemoinformatics for green chemistry education, and developing a bioenergy-based green chemistry curriculum for high schools.
Improving the safety assessment of chemicals and drug candidates by the integration of bioinformatics and chemoinformatics data.
Based at Stevenage, his group specialises in the application of computational chemistry, machine learning and chemoinformatics methods to drug discovery.
(4-) Chemometrics and Chemoinformatics Laboratory, Department of Chemistry, Faculty of Sciences, Tarbiat Modares University, Tehran, Iran
Among the techniques of chemoinformatics, we can mention QSAR techniques of finding a correlation between biological activity measured for a panel of compounds and some molecular descriptors.
Consonni, "Molecular Descriptors for Chemoinformatics", WILEY-VCH Verlag GmbH and Co.
Willett (2014) investigated different structural similarity measures and concluded that chemoinformatics research on structural similarity would continue to be largely based on the use of 2D fingerprints, and the Tanimoto coefficient has been established as the standard for similarity searching [30].
[43] proposed an integrated network and chemoinformatics tool for systematic prediction of DTIs and drug repositioning, namely, SDTNBI (substructure-drug-target network-based inference) which predicted new DTIS of failed drugs and new chemical entities by integrating known DTIS and chemical substructure of failed drugs or new chemical entities in a way of resource diffusion.