Results 11 to 20 of about 74,344 (325)
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
doaj +1 more source
Spherical harmonics coefficients for ligand-based virtual screening of cyclooxygenase inhibitors. [PDF]
PLoS ONE, 2011 Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and properties.
Quan Wang +7 more
doaj +1 more source
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
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
doaj +1 more source
Relationship between the bioavailability and molecular properties of angiotensin II receptor antagonists [PDF]
Archives of Biological Sciences, 2016 In the present study, we investigated the relationships between several molecular properties and bioavailability data for seven of the most commonly prescribed angiotensin II receptor antagonists (also known as angiotensin II receptor blockers ...
Trbojević Jovana B. +4 more
doaj +1 more source
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
doaj +1 more source
On symmetric division deg index of unicyclic graphs and bicyclic graphs with given matching number
AIMS Mathematics, 2021 Nowadays, it is an important task to find extremal values on any molecular descriptor with respect to different graph parameters. In a molecular graph, the vertices represent the atoms and the edges represent the chemical bonds in the terms of graph ...
Xiaoling Sun, Yubin Gao, Jianwei Du
doaj +1 more source
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
doaj +1 more source
Quantitative relationships for the prediction of the vapor pressure of some hydrocarbons from the van der Waals molecular surface [PDF]
Journal of the Serbian Chemical Society, 2015 A quantitative structure - property relationship (QSPR) modeling of vapor pressure at 298.15 K, expressed as log (VP / Pa) was performed for a series of 84 hydrocarbons (63 alkanes and 21 cycloalkanes) using the van der Waals (vdW) surface area,
Olariu Tudor +5 more
doaj +1 more source
The EVA spectral descriptor [PDF]
, 2000 The EVA descriptor is derived from fundamental IR- and Raman range molecular vibrational frequencies. EVA is sensitive to 3D structure but has an advantage over field-based 3D-QSAR methods inasmuch as it is invariant to both translation and rotation of ...
Turner, D.B., Willett, P.
core +1 more source