Results 91 to 100 of about 12,214 (208)

A read-across data gap filling approach for the emission of Volatile Organic Compounds (VOCs) in plastic waste recycling

Next Sustainability
This study employs a read-across approach, generating similarity-based hypotheses to predict the removal efficiency of VOCs (Volatile Organic Compounds) during the recycling of plastic film waste. The objective was to estimate VOC emissions under various
Md Mobarak Hossain, Kunal Roy
doaj   +1 more source

Cheminformatics and the Mean [PDF]

Molecular Informatics, 2018
Gisbert Schneider, Knut Baumann
openaire   +2 more sources

Journal of Cheminformatics - Volume 3

, 2013
Collection of all CC-BY-licensed Volume 3 papers from the Journal of Cheminformatics.
Egon Willighagen (96390)
core   +1 more source

Exploring the relationships between physiochemical properties of nanoparticles and cell damage to combat cancer growth using simple periodic table-based descriptors

Beilstein Journal of Nanotechnology
A comprehensive knowledge of the physical and chemical properties of nanomaterials (NMs) is necessary to design them effectively for regulated use. Although NMs are utilized in therapeutics, their cytotoxicity has attracted great attention.
Joyita Roy, Kunal Roy
doaj   +1 more source

Development of hybrid models by the integration of the read-across hypothesis with the QSAR framework for the assessment of developmental and reproductive toxicity (DART) tested according to OECD TG 414

Toxicology Reports
The governing laws mandate animal testing guidelines (TG) to assess the developmental and reproductive toxicity (DART) potential of new and current chemical compounds for the categorization, hazard identification, and labeling.
Sapna Kumari Pandey, Kunal Roy
doaj   +1 more source

Enhancing Understanding in Biochemistry Using 3D Printing and Cheminformatics Technologies: A Student Perspective

, 2019
Students often approach biochemistry with a degree of trepidation with many considering it one of the more difficult subjects. This is, in part, due to the necessity of making visual images of submicroscopic concepts. Molecular interactions underpin most
Anna E. Lohning, Shailandra Dukie, Dukie, Shailendra, Hall, Susan, Anoopkumar-Dukie, Shailandra, Lohning, Anna Elizabeth, Lohning, Anna E, Susan Hall   +7 more
core   +1 more source

Journal of Cheminformatics - Volume 4

, 2013
Collection of all CC-BY-licensed Volume 4 papers from the Journal of Cheminformatics.
Egon Willighagen (96390)
core   +1 more source

Rust for Cheminformatics

, 2020
Few decisions are more important in a software project than programming language. The choice often boils down to four factors: maturity; libraries; platforms; and tooling. For well-established languages, the choice is sometimes easy: JavaScript for client-side web development; Python for machine learning and numerical analysis; C/C++ for embedded ...
openaire   +1 more source

Journal of Cheminformatics - Volume 2

, 2013
Collection of all CC-BY-licensed Volume 2 papers from the Journal of Cheminformatics.
Egon Willighagen (96390)
core   +1 more source

Deriving general structure–activity/selectivity relationship patterns for different subfamilies of cyclin-dependent kinase inhibitors using machine learning methods

Scientific Reports
Cyclin-dependent kinases (CDKs) play essential roles in regulating the cell cycle and are among the most critical targets for cancer therapy and drug discovery.
Sara Kaveh, Ahmad Mani-Varnosfaderani, Marzieh Sadat Neiband   +2 more
doaj   +1 more source