Results 271 to 280 of about 74,344 (325)
Some of the next articles are maybe not open access.
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
openaire +1 more source
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
openaire +2 more sources
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
Quantum Molecular Similarity. 3. QTMS Descriptors
Journal of Chemical Information and Computer Sciences, 2001Building on the ideas of a previous paper [part 1, J. Phys. Chem. A 1999, 103, 2883] we present a new molecular similarity method based on the topology of the electron density. This method is directly applicable to QSARs and is called quantum topological molecular similarity (QTMS). It has been tested for five sets of carboxylic systems including para-
O'Brien, S. E., Popelier, P. L A
openaire +2 more sources
1983
This section reviews the molecular shape descriptors developed by Amoore, Allinger, Simon et al. and Testa and Purcell. The illustrative examples discussed refer to the odour similarity and cardiotoxic aglycones. One has stressed the methods based on the reference structure because, correctly formulated, these methods seem to offer promising ...
openaire +1 more source
This section reviews the molecular shape descriptors developed by Amoore, Allinger, Simon et al. and Testa and Purcell. The illustrative examples discussed refer to the odour similarity and cardiotoxic aglycones. One has stressed the methods based on the reference structure because, correctly formulated, these methods seem to offer promising ...
openaire +1 more source
How Far Are Molecular Connectivity Descriptors from IS Molecular Pseudoconnectivity Descriptors?
Journal of Chemical Information and Computer Sciences, 2001A comparison of the characteristics of the molecular connectivity and intrinsic-state pseudoconnectivity indices in modeling different activities and properties of different classes of compounds is performed. Two different activities of chlorofluorocarbons, an activity of 2-Br-2-phenetylamines, an activity of benzimidazoles, and the boiling points of ...
openaire +2 more sources
Overall Molecular Descriptors. 3. Overall Zagreb Indices
SAR and QSAR in Environmental Research, 2001This paper develops further the concept of overall characterization of molecular topology, which is based on calculation of a given graph-invariant for all subgraphs of molecular graph. The new approach defines a cumulative topological descriptor, and an ordered series of terms (eth-order descriptor), which present the sum of the graph-invariant values
Bonchev, Danail, Trinajstić, Nenad
openaire +3 more sources