Biomaterial Database

Is computational toxicology withering on the vine? 2010

R D Combes

Robert_combes3@yahoo.co.uk

The difficulties of developing predictive computational models of toxicity are discussed in relation to their internal and external validation, the selection of relevant physicochemical data and the need to characterise the structure-activity relationship landscapes obtained with training sets of chemicals by using recently published methods. It is concluded that the developers of in silico systems for toxicity prediction should apply such methods to ensure adequate and continuous sampling of chemical space, especially when external validation cannot be undertaken due to lack of sufficient test chemicals not used in the training set. This, combined with discriminate selection of molecular descriptors, and the use of reliable toxicity data, should improve model predictivity.

UI	MeSH Term	Description	Entries
D003198	Computer Simulation	Computer-based representation of physical systems and phenomena such as chemical processes.	Computational Modeling,Computational Modelling,Computer Models,In silico Modeling,In silico Models,In silico Simulation,Models, Computer,Computerized Models,Computer Model,Computer Simulations,Computerized Model,In silico Model,Model, Computer,Model, Computerized,Model, In silico,Modeling, Computational,Modeling, In silico,Modelling, Computational,Simulation, Computer,Simulation, In silico,Simulations, Computer
D014116	Toxicology	The science concerned with the detection, chemical composition, and biological action of toxic substances or poisons and the treatment and prevention of toxic manifestations.	Toxinology,Evidence Based Toxicology,Evidence-Based Toxicology,Based Toxicologies, Evidence,Based Toxicology, Evidence,Evidence Based Toxicologies,Evidence-Based Toxicologies,Toxicologies, Evidence Based,Toxicologies, Evidence-Based,Toxicology, Evidence Based,Toxicology, Evidence-Based
D018675	Toxicity Tests	An array of tests used to determine the toxicity of a substance to living systems. These include tests on clinical drugs, foods, and environmental pollutants.	Tests, Toxicity,Test, Toxicity,Toxicity Test
D019295	Computational Biology	A field of biology concerned with the development of techniques for the collection and manipulation of biological data, and the use of such data to make biological discoveries or predictions. This field encompasses all computational methods and theories for solving biological problems including manipulation of models and datasets.	Bioinformatics,Molecular Biology, Computational,Bio-Informatics,Biology, Computational,Computational Molecular Biology,Bio Informatics,Bio-Informatic,Bioinformatic,Biologies, Computational Molecular,Biology, Computational Molecular,Computational Molecular Biologies,Molecular Biologies, Computational