Results 51 to 60 of about 4,091,521 (342)
New polynomial-based molecular descriptors with low degeneracy. [PDF]
PLoS ONE, 2010 In this paper, we introduce a novel graph polynomial called the 'information polynomial' of a graph. This graph polynomial can be derived by using a probability distribution of the vertex set.
Matthias Dehmer +2 more
doaj +1 more source
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
Investigation on Quantitative Structure-Activity Relationships of 1,3,4 Oxadiazole Derivatives as Potential Telomerase Inhibitors [PDF]
, 2018 The published manuscript is available at EurekaSelect via http://www.eurekaselect.com/164022/article, DOI : 10.2174/1570163815666180724113208. © 2018 Bentham ScienceA series of 1,3,4-oxadiazole derivatives with significant broad-spectrum anticancer ...
Almerico, Anna Maria +2 more
core +2 more sources
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
doaj +1 more source
MATEC Web of Conferences, 2017 Pesticides are toxic chemicals aimed for the destroying pest on crops. Numerous data evidence about toxicity of pesticides on aquatic organisms. Since pesticides with similar properties tend to have similar biological activities, toxicity may be ...
Rastija Vesna +3 more
doaj +1 more source
Constant Size Molecular Descriptors For Use With Machine Learning
, 2017 A set of molecular descriptors whose length is independent of molecular size is developed for machine learning models that target thermodynamic and electronic properties of molecules. These features are evaluated by monitoring performance of kernel ridge
Carr S. +9 more
core +1 more source
Second-generation nitazoxanide derivatives: thiazolides are effective inhibitors of the influenza A virus [PDF]
, 2018 Aim: The only small molecule drugs currently available for treatment of influenza A virus (IAV) are M2 ion channel blockers and sialidase inhibitors. The prototype thiazolide, nitazoxanide, has successfully completed Phase III clinical trials against ...
Andrew V Stachulski +17 more
core +1 more source
Similarity-based virtual screening using 2D fingerprints [PDF]
, 2006 This paper summarises recent work at the University of Sheffield on virtual screening methods that use 2D fingerprint measures of structural similarity. A detailed comparison of a large number of similarity coefficients demonstrates that the well-known ...
Willett, P.
core +1 more source
Vertex-degree-based molecular structure descriptors of benzenoid systems and phenylenes [PDF]
Journal of the Serbian Chemical Society, 2012 Several recently published papers report expressions for various vertex-degree-based molecular structure descriptors of benzenoid systems and phenylenes. We deduce here the general expression for these descriptors, and show that a simple and generally
Gutman Ivan, Furtula Boris
doaj +1 more source
Pediatric Blood &Cancer, EarlyView.ABSTRACT Background While Wilms tumor (WT) typically has a favorable prognosis, relapsed cases—especially those with high‐risk histology—remain therapeutically challenging after intensive frontline therapy. The combination of vincristine and irinotecan has demonstrated activity in pediatric solid tumors, and pazopanib, a multi‐targeted tyrosine kinase ...
Maria Debora De Pasquale +6 more
wiley +1 more source