Results 91 to 100 of about 21,290 (203)

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

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

Application of Transformers in Cheminformatics

Journal of Chemical Information and Modeling
By accelerating time-consuming processes with high efficiency, computing has become an essential part of many modern chemical pipelines. Machine learning is a class of computing methods that can discover patterns within chemical data and utilize this knowledge for a wide variety of downstream tasks, such as property prediction or substance generation ...
Kha-Dinh Luong, Ambuj Singh
openaire   +2 more sources

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

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

cheminformatics

Citation: 'cheminformatics' in the IUPAC Compendium of Chemical Terminology, 5th ed.; International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.11421 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
openaire   +1 more source

Visualizing Cheminformatics Algorithms

, 2006
The Sorting Algorithm Demo compares four commonly-used sorting algorithms in a unique way: by showing them in action. Watch as each of these four algorithms performs exactly the same task in very different ways and with varying efficiencies. How could tools like The Sorting Algorithm Demo be designed for cheminformatics?
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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

Cheminformatics and the Mean [PDF]

Molecular Informatics, 2018
Gisbert Schneider, Knut Baumann
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11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015. [PDF]

, 2016
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