COMPUTER MODELING AS ONE OF CONTEMPORARY METHODS OF FORECASTING IN PHARMACEUTICAL TECHNOLOGY
Фармация и фармакология (Пятигорск), 2015 The work presents researches devoted to the forecasting of compatibility of additive and drug substances with a method of computer modeling for its use in composition elaboration and technology of transdermal therapeutic systems.
S. O. Losenkova +3 more
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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
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Supplementary Material for Estimation of the volume of distribution of some pharmacologically important compounds from their structural descriptor [PDF]
Journal of the Serbian Chemical Society, 2011 n ...
MOHAMMAD H. FATEMI and ZAHRA GHORBANNEZHAD
doaj
Quantum Mechanics Calculation of Molybdenum and Tungsten Influence on the CrM-oxide Catalyst Acidity
Hittite Journal of Science and Engineering, 2020 Semi-empirical calculations were employed to understand the effects of introducing promoters such as molybdenum (Mo) and tungsten (W) on chromium (III) oxide catalyst for the dehydrogenation of propane into propylene.
Oyegoke Toyese +3 more
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Descriptor-Driven de Novo Design Algorithms for DOCK6 Using RDKit
, 2023 Structure-based methods that employ principles of de novo design can be used to construct small organic molecules from scratch using pre-existing fragment libraries to sample chemical space and are an important class of computational algorithms for drug ...
Guilherme Duarte Ramos Matos (3947738) +2 more
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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
Graph theoretical representation of atomic asymmetry and molecular chirality of benzenoids in two-dimensional space. [PDF]
PLoS ONE, 2014 In order to explore atomic asymmetry and molecular chirality in 2D space, benzenoids composed of 3 to 11 hexagons in 2D space were enumerated in our laboratory.
Tanfeng Zhao +3 more
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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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Solid Pseudopapillary Neoplasm of the Pancreas in Children and Adolescents: Expert Recommendations
Pediatric Blood &Cancer, EarlyView.ABSTRACT Solid pseudopapillary neoplasm of the pancreas (SPN) is a rare low‐grade malignant exocrine pancreatic tumor, mostly discovered during the second decade of life in females, with a very good prognosis, provided microscopically complete surgical excision is achieved.
Sabine Irtan +18 more
wiley +1 more source