Results 41 to 50 of about 34,525 (341)
Molecular Shape Descriptors. 1. Three-Dimensional Molecular Shape Descriptor
Zeitschrift für Naturforschung A, 1985 The paper presents and illustrates a method which uses numerical integration of the van der Waals envelope(s) to calculate with desired accuracy the molecular van der Waals volume and the three-dimensional molecular shape descriptor defined as the twin-number [OV(α, β); NOV(β, α), where OV and NOV represent the overlapping and, respectively, the ...
I. Motoc +3 more
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The Sanskruti index of trees and unicyclic graphs
Open Chemistry, 2019 The Sanskruti index of a graph G is defined as S(G)=∑uv∈E(G)sG(u)sG(v)sG(u)+sG(v)−23,$$\begin{align*}S(G)=\sum_{uv\in{}E(G)}{\left(\frac{s_G(u)s_G(v)}{s_G(u)+s_G(v)-2}\right)}^3, \end{align*}$$where sG(u) is the sum of the degrees of the neighbors of a ...
Deng Fei +6 more
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Stereo Signature Molecular Descriptor
, 2016 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
Lars Carlsson (10323) +2 more
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Journal of Cheminformatics, 2009 Background The inverse-QSAR problem seeks to find a new molecular descriptor from which one can recover the structure of a molecule that possess a desired activity or property.
Wong William WL, Burkowski Forbes J
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Calculation of Quantitative Structure-Activity Relationship Descriptors of Artemisinin Derivatives [PDF]
Mongolian Journal of Biological Sciences, 2008 Quantitative structure-activity relationships are based on the construction of predictive models using a set of known molecules and associated activity value.
Jambalsuren Bayarmaa, Vladimir Frecer
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Molecular Descriptor and Criterion for Efficient N-Doping of Organic Semiconductors
, 2023 Precursor dopants activated by C-H bond cleavage, especially N-DMBI-H derivates, are the most commonly used n-dopants for organic semiconductors (OSCs), however, their doping mechanism and the structure-activity relationship remain unclear.
Dong, Wang, Chunlin, Xu
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Pediatric Blood &Cancer, EarlyView.ABSTRACT Background 131I‐metaiodobenzylguanidine (131I‐MIBG) radiotherapy is a key treatment for relapsed and refractory (R/R) neuroblastoma (NB). Patients with R/R disease treated in the modern era are increasingly exposed to anti‐GD2 immunotherapy, which exerts selective pressure and may modify both tumor cell state and microenvironment.
Benjamin J. Lerman +7 more
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Journal of XenobioticsRecently developed quantitative structure–activity relationship (QSAR) prediction uses machine learning techniques with analytical signals from the full scan of mass spectra as input, and does not need exhaustive structural determination to assess ...
Yasuyuki Zushi
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Shape-based two dimensional descriptor for searching molecular database [PDF]
, 2014 Biological functions of compounds can be predicted from similarity of their chemical structures to discover new compounds for drug development. Molecular similarity can also be used to infer unknown functions and side effects of existing drugs.
Hamza, Hentabli
core
Special Issue on Flexible Molecular Descriptors [PDF]
Molecules, 2004 Molecular indices are characterized by fixed numerical values, which are independent of the physical chemistry property or/and biological activity considered.[...]
Toropov, Andrey A., Castro, Eduardo A.
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