Results 41 to 50 of about 72,377 (287)
Scalable Similarity Search for Molecular Descriptors
, 2017 Similarity search over chemical compound databases is a fundamental task in the discovery and design of novel drug-like molecules. Such databases often encode molecules as non-negative integer vectors, called molecular descriptors, which represent rich ...
A Leach +11 more
core +1 more source
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
doaj +1 more source
Clinical Insights Into Hypercalcemia of Malignancy in Childhood
Pediatric Blood &Cancer, EarlyView.ABSTRACT Hypercalcemia of malignancy (HCM) is a rare but life‐threatening metabolic emergency in children that occurs in less than 1% of pediatric cancer cases, with a reported incidence ranging from 0.4% to 1.0% across different studies. While it is observed in 10%–20% of adult malignancies, pediatric HCM remains relatively uncommon.
Hüseyin Anıl Korkmaz
wiley +1 more source
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
doaj +1 more source
Science and Technology of Advanced Materials: Methods, 2022 A virtual-center-atom (VCA) structural descriptor was proposed to construct machine learning potentials which can be applied in studying alloy materials.
Zhenwei Li, Junjie Wang
doaj +1 more source
Level alignment of a prototypical photocatalytic system: Methanol on TiO2(110) [PDF]
, 2013 Photocatalytic and photovoltaic activity depends on the optimal alignment of electronic levels at the molecule/semiconductor interface. Establishing level alignment experimentally is complicated by the uncertain chemical identity of the surface species ...
Iacomino, Amilcare +5 more
core +3 more sources
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
doaj +1 more source
Pediatric Blood &Cancer, EarlyView.ABSTRACT Arteriovenous malformations (AVMs) are rare, high‐flow, vascular anomalies that can occur either sporadically or as part of a genetic syndrome. AVMs can progress with serious morbidity and even mortality if left unchecked. Sirolimus is an mTOR inhibitor that is effective in low‐flow vascular malformations; however, its role in AVMs is unclear.
Will Swansson +3 more
wiley +1 more source
Building Block and Building Rule: Dual Descriptor Method for Biological Sequence Analysis [PDF]
, 2008 The emergence of “Systems Biology” in recent years highlights the systematic viewpoint of bio-system modeling. Building on such a background, Dual Descriptor Method, a generic methodology for biological sequence analysis is proposed. From a
Bin-Guang Ma
core +1 more source
PocketPicker: analysis of ligand binding-sites with shape descriptors [PDF]
, 2007 Background Identification and evaluation of surface binding-pockets and occluded cavities are initial steps in protein structure-based drug design.
Weisel, Martin +2 more
core +2 more sources