Results 21 to 30 of about 34,525 (341)
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
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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
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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
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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
A new set of molecular descriptors [PDF]
Acta Crystallographica Section B Structural Science, 2002 A new set of criteria for quantitative analysis of molecular interactions is proposed, which is based on the conceptions of atomic and molecular Voronoi–Dirichlet polyhedra. It is shown that the calculation of solid angles of ligands and complexes as a whole allows one to estimate screening effects and the probability of forming intra- and intercomplex
O A, Blatova +2 more
openaire +2 more sources
Descriptor-free QSAR: effectiveness in screening for putative inhibitors of FGFR1
, 2022 The long short-term memory (LSTM) algorithm has provided solutions to the limitations of the descriptors-utilizing QSAR models in drug design. However, the direct application of LSTM remains scarce.
T. O. Adigun (11997029) +7 more
core +1 more source
Molecules, 2023 A comparative quantitative structure–retention relationship (QSRR) study was carried out to predict the retention time of polycyclic aromatic hydrocarbons (PAHs) using molecular descriptors. The molecular descriptors were generated by the software Dragon
Fabrizio Ruggieri +6 more
doaj +1 more source
, 2022 Molecular Framework Materials (MFMs), including Metal Organic Frameworks (MOFs), Covalent Organic Frameworks (COFs) and their discrete equivalents, Metal Organic Polyhedra (MOPs) and Porous Organic Cages (POCs) are porous materials, composed of molecular
Yusuf, Hafidh +3 more
core +1 more source
Estimation of plasma protein binding of selected antipsychotics using computed molecular properties [PDF]
Archives of Biological Sciences, 2017 The plasma protein binding (PPB) data of twelve antipsychotics (aripiprazole, clozapine, olanzapine, quetiapine, risperidone, sertindole, ziprasidone, chlorpromazine, flupentixol, fluphenazine, haloperidol, zuclopenthixol) were estimated using computed ...
Berić Jelena D. +4 more
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, 2021 Computer-aided drug design (CADD) techniques continue to struggle to provide a useful advance in the area of drug development due to the difficulties in an efficient exploration of the vast drug-like chemical space to uncover new chemical compounds with ...
Divya, Karade
core +1 more source