Results 41 to 50 of about 3,534 (150)

Prediction of Sensor Ability Based on Chemical Formula: Possible Approaches and Pitfalls

Inorganics, 2023
This review presents an analysis of different algorithms for predicting the sensory ability of organic compounds towards metal ions based on their chemical formula.
Daniil N. Yarullin, Maksim N. Zavalishin, George A. Gamov, Michail M. Lukanov, Alexander A. Ksenofontov, Natalia A. Bumagina, Elena V. Antina   +6 more
doaj   +1 more source

Deep learning for chemoinformatics

大数据, 2017
Deep learning have been successfully used in computer vision，speech recognition and natural language processing，leading to the rapid development of artificial intelligence.The key technology of deep learning was also applied to chemoinformatics，speeding ...
Youjun XU, Jianfeng PEI
doaj  

Implementation of a soft grading system for chemistry in a Moodle plugin: reaction handling

Journal of Cheminformatics
Here, we present a new method for evaluating questions on chemical reactions in the context of remote education. This method can be used when binary grading is not sufficient as some tolerance may be acceptable.
Louis Plyer, Gilles Marcou, Céline Perves, Fanny Bonachera, Alexander Varnek   +4 more
doaj   +1 more source

In silico identification of potential HDAC3 inhibitors through machine learning, molecular docking, and molecular dynamics simulations for drug repurposing

Aspects of Molecular Medicine
Background: Histone Deacetylase 3 (HDAC3) is an epigenetic enzyme that controls cell cycle progression, apoptosis, and gene expression. Overexpression of HDAC3 has been shown to be a potential contributing factor to the development and spread of breast ...
Damilare P. Dosunmu, Rachael Oluwakamiye Abolade, Mujeebat Bashiru, Adedoyin John-Joy Owolade, Muyiwa Kolawole Samuel, Ebunoluwa Omorilewa Boluwatife, Ayomadewa Mercy Olatunya, Precious O. Aribisala, Samuel Aduramurewa Osunnaya, Micheal Abimbola Oladosu, Ebenezer Ayomide Oni, Damilola Samuel Bodun   +11 more
doaj   +1 more source

Bio/chemoinformatics in India: an outlook [PDF]

Briefings in Bioinformatics, 2014
With the advent of significant establishment and development of Internet facilities and computational infrastructure, an overview on bio/chemoinformatics is presented along with its multidisciplinary facts, promises and challenges. The Government of India has paved the way for more profound research in biological field with the use of computational ...
Shipra Gupta, Sonali Chavan, Dileep N. Deobagkar, Deepti D. Deobagkar   +3 more
openaire   +2 more sources

Fragment Library of Natural Products and Compound Databases for Drug Discovery

Biomolecules, 2020
Natural products and semi-synthetic compounds continue to be a significant source of drug candidates for a broad range of diseases, including coronavirus disease 2019 (COVID-19), which is causing the current pandemic.
Ana L. Chávez-Hernández, Norberto Sánchez-Cruz, José L. Medina-Franco   +2 more
doaj   +1 more source

Natural polyphenols for sustainable active, smart, and intelligent food packaging: a structured narrative review

Frontiers in Food Science and Technology
Food packaging offers essential food safety to the consumers. Conventional plastic-based food packaging offers only ordinary physical protection and may sometimes accelerate plastic pollution.
Kunal Dutta, Carola Y. Förster, Olga Yu Orlova, Thomas Dandekar, Ekaterina V. Skorb, Sergey Shityakov, Sergey Shityakov   +6 more
doaj   +1 more source

Predicting zeta potential of liposomes from their structure: A nano-QSPR model for DOPE, DC-Chol, DOTAP, and EPC formulations

Computational and Structural Biotechnology Journal
Liposomes, nanoscale spherical structures composed of amphiphilic lipids, hold great promise for various pharmaceutical applications, especially as nanocarriers in targeted drug delivery, due to their biocompatibility, biodegradability, and low ...
Kamila Jarzynska, Agnieszka Gajewicz-Skretna, Krzesimir Ciura, Tomasz Puzyn   +3 more
doaj   +1 more source

Solved and Unsolved Problems of Chemoinformatics

Molecular Informatics, 2014
AbstractFrom humble beginnings in the Sixties chemoinformatics evolved into a scientific field of its own. Without the achievements of chemoinformatics the flood of information in chemistry would simply not be manageable and modern research in chemistry and related fields would be inconceivable.
openaire   +2 more sources

An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package

Journal of Cheminformatics
An automated pipeline for comprehensive calculation of intermolecular interaction energies based on molecular force-fields using the Tinker molecular modelling package is presented. Starting with non-optimized chemically intuitive monomer structures, the
Felix Bänsch, Mirco Daniel, Harald Lanig, Christoph Steinbeck, Achim Zielesny   +4 more
doaj   +1 more source