Topological Pharmacophore Description of Chemical Structures using MAB-Force-Field-Derived Data and Corresponding Similarity Measures

Author(s):  
Paul R. Gerber
2020 ◽  
Vol 2020 ◽  
pp. 1-10 ◽  
Author(s):  
Sukyung Seo ◽  
Taekeon Lee ◽  
Mi-hyun Kim ◽  
Youngmi Yoon

Identifying the potential side effects of drugs is crucial in clinical trials in the pharmaceutical industry. The existing side effect prediction methods mainly focus on the chemical and biological properties of drugs. This study proposes a method that uses diverse information such as drug-drug interactions from DrugBank, drug-drug interactions from network, single nucleotide polymorphisms, and side effect anatomical hierarchy as well as chemical structures, indications, and targets. The proposed method is based on the assumption that properties used in drug repositioning studies could be utilized to predict side effects because the phenotypic expression of a side effect is similar to that of the disease. The prediction results using the proposed method showed a 3.5% improvement in the area under the curve (AUC) over that obtained when only chemical, indication, and target features were used. The random forest model delivered outstanding results for all combinations of feature types. Finally, after identifying candidate side effects of drugs using the proposed method, the following four popular drugs were discussed: (1) dasatinib, (2) sitagliptin, (3) vorinostat, and (4) clonidine.


2018 ◽  
Vol 21 (8) ◽  
pp. 550-556 ◽  
Author(s):  
Samith Rathnayake ◽  
Samantha Weerasinghe

Background: Sri Lanka offers a huge diversity of flora with a large proportion of those being endemic to the island. Both the endemic and native plants species serve as a rich bank of phytochemicals. Method: In this study, “Sri Lankan Flora” an online web-based information system of phytochemical compounds isolated from the flora of Sri Lanka was proposed. Results: The database contained 3D structures of those compounds, calculated quantitativestructure- activity relationship (QSAR) data and the GROMOS 54a7 force field parameters for each and every compound. The manually curated chemical structures, activities and force field parameters provide a possible direct avenue for computer-aided drug discovery. The present study is a continuing project with a wider goal of building up a database, not only for assisting the computeraided drug designing process, but also for other chemical applications, as the database includes structural, physical, chemical and dynamic properties of chemical compounds of the flora of Sri Lanka. The database is freely accessible at http://science.cmb.ac.lk/tools/slflora.


Author(s):  
N.-H. Cho ◽  
K.M. Krishnan ◽  
D.B. Bogy

Diamond-like carbon (DLC) films have attracted much attention due to their useful properties and applications. These properties are quite variable depending on film preparation techniques and conditions, DLC is a metastable state formed from highly non-equilibrium phases during the condensation of ionized particles. The nature of the films is therefore strongly dependent on their particular chemical structures. In this study, electron energy loss spectroscopy (EELS) was used to investigate how the chemical bonding configurations of DLC films vary as a function of sputtering power densities. The electrical resistivity of the films was determined, and related to their chemical structure.DLC films with a thickness of about 300Å were prepared at 0.1, 1.1, 2.1, and 10.0 watts/cm2, respectively, on NaCl substrates by d.c. magnetron sputtering. EEL spectra were obtained from diamond, graphite, and the films using a JEOL 200 CX electron microscope operating at 200 kV. A Gatan parallel EEL spectrometer and a Kevex data aquisition system were used to analyze the energy distribution of transmitted electrons. The electrical resistivity of the films was measured by the four point probe method.


1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER

1976 ◽  
Vol 73 ◽  
pp. 1051-1057
Author(s):  
Sadao Isotani ◽  
Alain J.-P. Alix

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