Results 31 to 40 of about 12,257 (212)
Cheminformatics and the Semantic Web: adding value with linked data and enhanced provenance [PDF]
, 2013 Cheminformatics is evolving from being a field of study associated primarily with drug discovery into a discipline that embraces the distribution, management, access, and sharing of chemical data.
Jeremy G. Frey +3 more
core +1 more source
Ensemble Methods for Classification in Cheminformatics [PDF]
Journal of Chemical Information and Computer Sciences, 2004 We describe the application of ensemble methods to binary classification problems on two pharmaceutical compound data sets. Several variants of single and ensembles models of k-nearest neighbors classifiers, support vector machines (SVMs), and single ridge regression models are compared. All methods exhibit robust classification even when more features
Merkwirth, C. +5 more
openaire +3 more sources
Cheminformatics and Computational Approaches for Identifying and Managing Unknown Chemicals in the Environment [PDF]
, 2022 In most societies, using chemical products has become a part of daily life. Worldwide, over 350,000 chemicals have been registered for use in e.g., daily household consumption, industrial processes, agriculture, etc.
LAI, Adelene
core
Multiclass Classifier for P-Glycoprotein Substrates, Inhibitors, and Non-Active Compounds
Molecules, 2019 P-glycoprotein (P-gp) is a transmembrane protein that actively transports a wide variety of chemically diverse compounds out of the cell. It is highly associated with the ADMET (absorption, distribution, metabolism, excretion and toxicity) properties of ...
Liadys Mora Lagares +2 more
doaj +1 more source
Grand challenges for cheminformatics [PDF]
Journal of Cheminformatics, 2009 Welcome to the Journal of Cheminformatics. We are proud to be associated with a field that has a history longer than most applied computational disciplines; that has elegantly solved so many basic (and not so basic) problems; that has a reputation for intellectual rigor and good-naturedness; that has hundreds of scholarly articles published; and that ...
openaire +3 more sources
SBE13, a newly identified inhibitor of inactive polo-like kinase 1 [PDF]
, 2010 Poster presentation at 5th German Conference on Cheminformatics: 23. CIC-Workshop Goslar, Germany. 8-10 November 2009 Protein kinases are important targets for drug development.
Ewgenij Proschak +11 more
core +1 more source
Environmental Cheminformatics: Case study of Thirdhand Smoke in House Dust [PDF]
, 2020 Environmental Cheminformatics: Case Study of Thirdhand Smoke in House Dust Keynote: https://rfmf-mpf-2020.sciencesconf.org/ Emma L. SCHYMANSKI1; Sonia TORRES2; Noelia RAMIREZ2 1 Luxembourg Centre for Systems Biomedicine (LCSB), University of ...
SCHYMANSKI, Emma +7 more
core +1 more source
European Journal of Medicinal Chemistry Reports, 2022 Hypoxia is the prime component of tumor microenvironment that plays a pivotal role in cancer progression. Nitroaromatic compounds are known to enhance the sensitivity of hypoxic cells to ionizing radiation.
Priyanka De, Kunal Roy
doaj +1 more source
CHEMINFORMATICS: AN INTRODUCTION [PDF]
, 2018 Cheminformatics is an interdisciplinary field between chemistry and informatics, which has evolved considerably since its inception in the 1960s. Initially, the cheminformatics community dealt primarily with practical and technical aspects of chemical ...
Carolina Horta Andrade (2820991) +3 more
core +1 more source
Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling [PDF]
, 2015 Both metabolism and transport are key elements defining the bioavailability and biological activity of molecules, i.e. their adverse and therapeutic effects.
Glen, RC +15 more
core +1 more source