Results 81 to 90 of about 21,282 (192)

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

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

Predicting Graph Categories from Structural Properties [PDF]

, 2018
Complex networks are often categorized according to the underlying phenomena that they represent such as molecular interactions, re-tweets, and brain activity.
Ahmed, Nesreen K, Canning, James P, Ingram, Emma E, Nowak-Wolff, Sammantha, Ortiz, Adriana M, Rossi, Ryan A, Schmitt, Karl R. B., Soundarajan, Sucheta   +7 more
core   +2 more sources

AI‐Driven Discovery of High Performance Polymer Electrodes for Next‐Generation Batteries

Journal of Polymer Science, Volume 63, Issue 21, Page 4631-4639, 1 November 2025.
Workflow to discover novel organic materials for batteries. ABSTRACT The use of transition group metals in electric batteries requires extensive usage of critical elements like lithium, cobalt, and nickel, which pose significant environmental challenges.
Subhash V. S. Ganti, Lukas Wölfel, Christopher Kuenneth   +2 more
wiley   +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

Chemical Entity Semantic Specification: Knowledge representation for efficient semantic cheminformatics and facile data integration [PDF]

, 2011
Leonid Chepelev, Michel Dumontier
openalex   +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

Benchmarking Ligand-Based Virtual High-Throughput Screening with the PubChem Database

Molecules, 2013
With the rapidly increasing availability of High-Throughput Screening (HTS) data in the public domain, such as the PubChem database, methods for ligand-based computer-aided drug discovery (LB-CADD) have the potential to accelerate and reduce the cost of ...
Mariusz Butkiewicz, Edward W. Lowe, Ralf Mueller, Jeffrey L. Mendenhall, Pedro L. Teixeira, C. David Weaver, Jens Meiler   +6 more
doaj   +1 more source

New derivatives of sulfonylhydrazone as potential antitumor agents: Design, synthesis and cheminformatics evaluation [PDF]

, 2021
Dima A. Sabbah, Bara’a A. Al-Azaideh, Wamidh H. Talib, Rima Hajjo, Kamal Sweidan, Aya M. Al‐Zuheiri, Ghassan Abu Sheikha, Sawsan Shraim   +7 more
openalex   +1 more source

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