Results 11 to 20 of about 34,525 (341)
Journal of Chemometrics, 2017 Molecular descriptor selection is a pivotal tool for quantitative structure–activity relationship modeling. This paper proposes a novel molecular descriptor selection method on the basis of taking into account the information of the group type that the ...
Zakariya Yahya Algamal +1 more
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A New Graph-Based Molecular Descriptor Using the Canonical Representation of the Molecule [PDF]
The Scientific World Journal, 2014 Molecular similarity is a pervasive concept in drug design. The basic idea underlying molecular similarity is the similar property principle, which states that structurally similar molecules will exhibit similar physicochemical and biological properties.
Hamza Hentabli +3 more
doaj +2 more sources
A molecular descriptor of intramolecular noncovalent interaction for regulating optoelectronic properties of organic semiconductors. [PDF]
Nat Commun, 2023 Liu M, Han X, Chen H, Peng Q, Huang H.
europepmc +3 more sources
A Shape Descriptor for Fast Complementarity Matching in Molecular Docking
IEEE/ACM Transactions on Computational Biology and Bioinformatics, 2011 This paper presents a novel approach for fast rigid docking of proteins based on geometric complementarity. After extraction of the 3D molecular surface, a set of local surface patches is generated based on the local surface curvature.
Apostolos Axenopoulos +2 more
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Journal of Molecular Graphics and Modelling, 2002 The concept of signature as a molecular descriptor is introduced and various topological indices used in quantitative structure-activity relationships (QSARs) are expressed as functions of the new descriptor.
Donald P Visco, Jean-Loup Faulon
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Notes on quantitative structure‐properties relationships (QSPR) part 2: The role of the number of atoms as a molecular descriptor [PDF]
Journal of Computational Chemistry, 2009 Ramon Carbö-D̈Orca
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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
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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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Comparison of Descriptor- and Fingerprint Sets in Machine Learning Models for ADME-Tox Targets
Frontiers in Chemistry, 2022 The screening of compounds for ADME-Tox targets plays an important role in drug design. QSPR models can increase the speed of these specific tasks, although the performance of the models highly depends on several factors, such as the applied molecular ...
Álmos Orosz +2 more
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Pharmaceutics, 2021 Successful drug administration to the central nervous system requires accurate adjustment of the drugs’ molecular properties. Therefore, structure-derived descriptors of potential brain therapeutic agents are essential for an early evaluation of ...
Armin Sebastian Guntner +3 more
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