Results 81 to 90 of about 79,633 (120)
First-order molecular descriptors for molecular steric similarity [PDF]
, 1995 Carbó-Dorca, Ramon +2 more
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Phototoxicity – from molecular descriptors to classification models
Journal of Cheminformatics, 2011 Schmidt Friedemann +5 more
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Biological communication via molecular surfaces [PDF]
, 2006 Byler, K., Clark, Tim, De Groot, M.
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Stereo Signature Molecular Descriptor
Journal of Chemical Information and Modeling, 2013We present an algorithm to compute molecular graph descriptors considering the stereochemistry of the molecular structure based on our previously introduced signature molecular descriptor. The algorithm can generate two types of descriptors, one which is compliant with the Cahn-Ingold-Prelog priority rules, including complex stereochemistry structures ...
Carbonell, Pablo +2 more
openaire +4 more sources
2016
Despite the number of available chemicals growing exponentially, testing of their toxicological and environmental behavior is often a critical issue and alternative strategies are required. Additionally, there is the need to predict properties of not yet synthesized compounds to reduce the costs of synthesis, selecting only those that have the maximal ...
Mauri, A +2 more
openaire +2 more sources
Despite the number of available chemicals growing exponentially, testing of their toxicological and environmental behavior is often a critical issue and alternative strategies are required. Additionally, there is the need to predict properties of not yet synthesized compounds to reduce the costs of synthesis, selecting only those that have the maximal ...
Mauri, A +2 more
openaire +2 more sources
A Novel Subshape Molecular Descriptor
Journal of Chemical Information and Computer Sciences, 2003Molecules with similar shapes and features often have similar biological activity. Several computational approaches search chemical databases for new leads or templates based on overall molecular shape similarity. However, active molecules often present critical subshapes that are required for binding, which may be missed by comparing overall shape ...
Santosh, Putta +3 more
openaire +2 more sources
2009
In the last decades, several scientific researches have been focused on studying how to encompass and convert – by a theoretical pathway – the information encoded in the molecular structure into one or more numbers used to establish quantitative relationships between structures and properties, biological activities, or other experimental properties ...
CONSONNI, VIVIANA, TODESCHINI, ROBERTO
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In the last decades, several scientific researches have been focused on studying how to encompass and convert – by a theoretical pathway – the information encoded in the molecular structure into one or more numbers used to establish quantitative relationships between structures and properties, biological activities, or other experimental properties ...
CONSONNI, VIVIANA, TODESCHINI, ROBERTO
openaire +1 more source
Distance-Related Molecular Descriptors [PDF]
Internet electronic journal of molecular design, 2008 A brief review of various molecular descriptors based on graph– theoretical distances is presented with a special emphasis on those distance– descriptors in whose development István Lukovits has been involved.
Lučić, Bono +2 more
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Generalized molecular descriptors
Journal of Mathematical Chemistry, 1991We review algebraic characterizations of molecular structures and in particular consider different matrices associated with a molecule as a source of novel graph invariants for use in structure-property and structure-activity studies. Such matrices can be classified as structure-explicit, structure-cryptic, and structure-implicit corresponding to a ...
openaire +1 more source