Results 11 to 20 of about 3,260,181 (300)
Stereo Signature Molecular Descriptor
Journal of Chemical Information and Modeling, 2013 We 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
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BCL::EMAS — Enantioselective Molecular Asymmetry Descriptor for 3D-QSAR
Molecules, 2012 Stereochemistry is an important determinant of a molecule’s biological activity. Stereoisomers can have different degrees of efficacy or even opposing effects when interacting with a target protein.
Mariusz Butkiewicz +3 more
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HATS5m as an Example of GETAWAY Molecular Descriptor in Assessing the Similarity/Diversity of the Structural Features of 4-Thiazolidinone. [PDF]
Int J Mol Sci, 2022 Among the various methods for drug design, the approach using molecular descriptors for quantitative structure–activity relationships (QSAR) bears promise for the prediction of innovative molecular structures with bespoke pharmacological activity ...
Zapadka M, Dekowski P, Kupcewicz B.
europepmc +2 more sources
Collision Cross Section Prediction Based on Machine Learning
Molecules, 2023 Ion mobility-mass spectrometry (IM-MS) is a powerful separation technique providing an additional dimension of separation to support the enhanced separation and characterization of complex components from the tissue metabolome and medicinal herbs.
Xiaohang Li +8 more
doaj +1 more source
Biomolecules, 2021 Malaria remains by far one of the most threatening and dangerous illnesses caused by the plasmodium falciparum parasite. Chloroquine (CQ) and first-line artemisinin-based combination treatment (ACT) have long been the drug of choice for the treatment and
Medard Edmund Mswahili +4 more
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Machine learning models for rat multigeneration reproductive toxicity prediction
Frontiers in Pharmacology, 2022 Reproductive toxicity is one of the prominent endpoints in the risk assessment of environmental and industrial chemicals. Due to the complexity of the reproductive system, traditional reproductive toxicity testing in animals, especially guideline ...
Jie Liu +6 more
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A new set of molecular descriptors [PDF]
Acta Crystallographica Section B Structural Science, 2002 A new set of criteria for quantitative analysis of molecular interactions is proposed, which is based on the conceptions of atomic and molecular Voronoi–Dirichlet polyhedra. It is shown that the calculation of solid angles of ligands and complexes as a whole allows one to estimate screening effects and the probability of forming intra- and intercomplex
O A, Blatova +2 more
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On Molecular Descriptors of Carbon Nanocones [PDF]
Biomolecules, 2018 Many degree-based topological indices can be obtained from the closed-off M-polynomial of a carbon nanocone. These topological indices are numerical parameters that are associated with a structure and, in combination, determine the properties of the carbon nanocone.
Waqas Nazeer +4 more
openaire +3 more sources
Environment International, 2023 Bioconcentration factor (BCF) is one of the important parameters for developing human health ambient water quality criteria (HHAWQC) for chemical pollutants. Traditional experimental method to obtain BCF is time-consuming and costly.
Jia-Yun Xu +5 more
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On computing minimal realizations of periodic descriptor systems [PDF]
, 2007 : We propose computationally efficient and numerically reliable algorithms to compute minimal realizations of periodic descriptor systems. The main computational tool employed for the structural analysis of periodic descriptor systems (i.e., reachability
Andras Varga, Varga, Andreas
core +1 more source