Results 111 to 120 of about 12,257 (212)

Prediction of compound-target interaction using several artificial intelligence algorithms and comparison with a consensus-based strategy

Journal of Cheminformatics
For understanding a chemical compound’s mechanism of action and its side effects, as well as for drug discovery, it is crucial to predict its possible protein targets.
Karina Jimenes-Vargas, Alejandro Pazos, Cristian R. Munteanu, Yunierkis Perez-Castillo, Eduardo Tejera   +4 more
doaj   +1 more source

Cheminformatics in advancing dengue antiviral research: From conventional molecular modeling (MM) to current artificial intelligence (AI) approaches

European Journal of Medicinal Chemistry Reports
Cheminformatics has rapidly evolved and garnered widespread attention due to its potential to accelerate the process and reduce the cost of drug design and development.
Rinki Prasad Bhagat, Sk Abdul Amin, Lucia Sessa, Simona Concilio, Stefano Piotto, Shovanlal Gayen   +5 more
doaj   +1 more source

Open-source development in cheminformatics [PDF]

Cheminformatics is an emerging discipline of chemistry where software engineering has a central role. The purpose of this research was to produce more insights from the theme by exploring open-source software development carried out in cheminformatics ...
Pernaa, Johannes
core  

Molecular representations in bio-cheminformatics

Memetic Computing
AbstractMolecular representations have essential roles in bio-cheminformatics as they facilitate the growth of machine learning applications in numerous sub-domains of biology and chemistry, especially drug discovery. These representations transform the structural and chemical information of molecules into machine-readable formats that can be ...
Thanh-Hoang Nguyen-Vo, Paul Teesdale-Spittle, Joanne E. Harvey, Binh P. Nguyen   +3 more
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CineMol: a programmatically accessible direct-to-SVG 3D small molecule drawer

Journal of Cheminformatics
Effective visualization of small molecules is paramount in conveying concepts and results in cheminformatics. Scalable vector graphics (SVG) are preferred for creating such visualizations, as SVGs can be easily altered in post-production and exported to ...
David Meijer, Marnix H. Medema, Justin J. J. van der Hooft   +2 more
doaj   +1 more source

RESTful Cheminformatics

, 2007
Names are powerful. For example, if you work in a field that has a well-recognized title, it's easy to talk to non-experts about what you do. Doctors, lawyers, NASCAR drivers, actors, and airline pilots all fall into this category. If, on the other hand, you're a medicinal chemist - well, you've got your work cut out for you.
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Groovy Cheminformatics...

, 2011
<strong> Update </strong> : the fourth edition <i> </i> is out. Some project are never finished.
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The q-RASPR approach for predicting the property and fate of persistent organic pollutants

Scientific Reports
This study presents a quantitative read-across structure-property relationship (q-RASPR) approach that integrates the chemical similarity information used in read-across with traditional quantitative structure-property relationship (QSPR) models.
Chia Ming Chang, Arkaprava Banerjee, Vinay Kumar, Kunal Roy, Emilio Benfenati   +4 more
doaj   +1 more source

Impacts of Plu kaow (Houttuynia cordata Thunb.) Ethanolic Extract on Diabetes and Dyslipidemia in STZ Induced Diabetic Rats: Phytochemical Profiling, Cheminformatics Analyses, and Molecular Docking Studies

Antioxidants
The increasing prevalence of diabetes and dyslipidemia poses significant health challenges, impacting millions of people globally and leading to high rates of illness and death.
Shaikh Shahinur Rahman, Anuwatchakij Klamrak, Napapuch Nopkuesuk, Jaran Nabnueangsap, Piyapon Janpan, Kiattawee Choowongkomon, Jureerut Daduang, Sakda Daduang   +7 more
doaj   +1 more source

JavaScript for Cheminformatics

, 2008
Regular readers of this blog know that one of its recurring themes is the convergence of Web technologies and chemical information. Although several articles describe how Ruby and Java can be applied to cheminformatics, one language has never been featured: JavaScript. JavaScript is both the default language of the Web client, and a language of growing
openaire   +1 more source