Results 1 to 10 of about 4,458,384 (285)

Comparative study on quantum descriptors, molecular docking and dynamic simulation of antiviral drugs with Covid-19

Egyptian Journal of Petroleum, 2021
Covid-19 is a beta-coronavirus that was first identified during the Wuhan COVID-19 epidemic in 2019. This study is focused on the quantum descriptors of the proposed antiviral drugs, molecular docking, and dynamics simulation with the main protease of ...
Elshafie Ahmed Mahmoud Gad, Mohamed Elshafie Ahmed, Jabir H. Al-Fahemi   +2 more
doaj   +2 more sources

BONAFIDE: a Python framework for the calculation of local features for atoms and bonds in molecules [PDF]

Journal of Cheminformatics
Data-driven chemistry relies on robust, efficient, and reproducible pipelines for generating digital molecular representations. While comprehensive software for global molecular descriptors is widely available, the calculation of local atom and bond ...
Lukas M. Sigmund, Michele Assante, Matthew Ball, Mikhail Kabeshov   +3 more
doaj   +2 more sources

A dataset of 1.2 million molecules with DFT-level quantum chemical annotations for molecular representation learning [PDF]

Communications Chemistry
An informative molecular representation is prerequisite for the accurate prediction of molecular property by machine learning, but demands large-scale data enriched with detailed physicochemical information for its effective learning.
Haoyu Wang, Ziyan Zhang, Haipeng Gong
doaj   +2 more sources

SOMAS: a platform for data-driven material discovery in redox flow battery development

Scientific Data, 2022
Measurement(s) quantum descriptors • molecular descriptors • physical descriptors Technology Type(s) Computation ...
Peiyuan Gao, Amity Andersen, Jonathan Sepulveda, Gihan U. Panapitiya, Aaron Hollas, Emily G. Saldanha, Vijayakumar Murugesan, Wei Wang   +7 more
doaj   +1 more source

Molecular Docking and Computational Exploration of Isolated Drugs from Daphne Species Against COVID-19 [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2021
The SARS-CoV-2 has initiated in Wuhan city of China and then extend all around the world as a health emergency. It begins a new research area to produce potential drugs using data-driven approaches to identify potential therapies for the treatment of the
Ahmad Irfan, Muhammad Imran, Muhammad Waseem Mumtaz, Muhammad Asim Raza Basra   +3 more
doaj   +1 more source

QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular Descriptors

Journal of the Turkish Chemical Society, Section A: Chemistry, 2022
Quantitative structure-activity relationship (QSAR) models were useful in understanding how chemical structure relates to the toxicology of chemicals. In the present study, we report quantum molecular descriptors using conductor like screening model (COs)
Ahmad NAZİB ALİAS, Zubainun MOHAMED ZABİDİ   +1 more
doaj   +1 more source

Theoretical chemistry study on the toxicity of some polychlorobiphenyl (PCB) compounds using molecular descriptors

Scientific African, 2020
This study was carried out to establish, validate and apply a model that relates the toxicity of some PCBs (2,4-dichlorobiphenyl, 2,4’5-trichlorobiphenyl, 2,2’3,4,4’,5’,6-heptachlorobiphenyl, 2,2’,5,5’-tetrachlorobiphenyl and 2,3,3’4,4 ...
Nnabuk Okon Eddy, Ph.D
doaj   +1 more source

Structural Descriptors of Benzenoid Hydrocarbons: A Mismatch between the Estimates and Parity Effects in Helicenes

C, 2022
Benzenoid hydrocarbons have regular structures, attracting the opportunity to test the structural descriptors of their series. In the present study, we compared information entropy, Wiener indices, topological efficiencies, topological roundness, and ...
Denis Sh. Sabirov, Ottorino Ori, Alina A. Tukhbatullina, Igor S. Shepelevich   +3 more
doaj   +1 more source

Theoretical approach for the performance of 4-mercapto-1-alkylpyridin-1-ium bromide as corrosion inhibitors using DFT

Egyptian Journal of Petroleum, 2018
Density function theory (DFT) study on adsorptivity and corrosion inhibition performance of 4-mercapto-1-alkylpyridin-1-ium bromide (where R = C8, C10 and C12) on carbon steel in 1 M HCl solution was presented.
Elshafie A.M. Gad, E.M.S. Azzam, Shimaa Abdel Halim   +2 more
doaj   +1 more source

Dataset on Insilico approaches for 3,4-dihydropyrimidin-2(1H)-one urea derivatives as efficient Staphylococcus aureus inhibitor

Data in Brief, 2020
Series of anti- Staphylococcus aureus were studied via quantum chemical method and several molecular descriptors were obtained which were further used to develop QSAR model using back propagation neural network method using MATLAB. More so, the molecular
Abel Kolawole Oyebamiji, Ibrahim O. Abdulsalami, Banjo Semire   +2 more
doaj   +1 more source