Výsledky vyhledávání - Improving Reproducibility AND Usability in the Journal of Cheminformatics

Computational Landscape in Drug Discovery: From AI/ML Models to Translational Application.

Autoři: Sharma, Deepak Anabala, Madhu Jain, V. Vanitha a další

Zdroj: Scientifica; 11/24/2025, Vol. 2025, p1-21, 21p

Témata: ARTIFICIAL intelligence, DRUG discovery, PHARMACEUTICAL chemistry, STATISTICAL decision making, REINFORCEMENT learning, TRANSLATIONAL research, MATHEMATICAL optimization

Open-Source Software Development in Cheminformatics: A Qualitative Analysis of Rationales.

Autoři: Pernaa, Johannes Takala, Aleksi Ciftci, Veysel a další

Zdroj: Applied Sciences (2076-3417); Sep2023, Vol. 13 Issue 17, p9516, 21p

Témata: COMPUTER software development, CHEMINFORMATICS, SOFTWARE engineering, OPEN scholarship, EDUCATIONAL objectives, INTERDISCIPLINARY research

TICTAC: target illumination clinical trial analytics with cheminformatics.

Autoři: Abok, Jeremiah I. Edwards, Jeremy S. Yang, Jeremy J.

Zdroj: Frontiers in Bioinformatics; 2025, p1-11, 11p

Quantum computing revolution in healthcare: a systematic review of applications, issues and future directions.

Autoři: Bukkarayasamudram, Vamshi Krishna Reddy, Pundru Chandra Shaker Arun Kumar, K a další

Zdroj: Artificial Intelligence Review; Dec2025, Vol. 58 Issue 12, p1-35, 35p

Advancing human health risk assessment: the role of new approach methodologies.

Autoři: Deepika, Deepika Bharti, Kanchan Sharma, Shubh a další

Zdroj: Frontiers in Toxicology; 2025, p1-18, 18p

Témata: RISK assessment, TOXICITY testing, REGULATORY compliance, MATHEMATICAL models, CELL culture, BIOCHEMICAL mechanism of action, PUBLIC health

Exploring AI-enhanced NMR dereplication analysis for complex mixtures and its potential use in adulterant detection.

Autoři: Du, Xiao-Nan Chen, You-Wen Wang, Qing a další

Zdroj: Phytochemistry Reviews; Aug2025, Vol. 24 Issue 4, p2833-2868, 36p

Advancing ADMET prediction for major CYP450 isoforms: graph-based models, limitations, and future directions.

Autoři: Abdelwahab, Asmaa A. Elattar, Mustafa A. Fawzi, Sahar Ali

Zdroj: BioMedical Engineering OnLine; 7/23/2025, Vol. 24 Issue 1, p1-34, 34p

Témata: CYTOCHROME P-450 CYP3A, DRUG discovery, GRAPH theory, MACHINE learning, METABOLISM, COMPUTATIONAL intelligence, GRAPH neural networks, PROTEIN isoforms

AI‐Driven Advances in Sustainable Materials for Green Energy: From Innovation to Lifecycle Management.

Autoři: Xian, Yuehui Li, Cheng Xu, Yangyang a další

Zdroj: SusMat; Oct2025, Vol. 5 Issue 5, p1-37, 37p

Témata: ARTIFICIAL intelligence, ENERGY conversion, BIODEGRADABLE materials, ENERGY dissipation, CONDITION-based maintenance, ELECTRODES, CLEAN energy, PRODUCT life cycle

Democratizing cheminformatics: interpretable chemical grouping using an automated KNIME workflow.

Autoři: Moreira-Filho, José T. Ranganath, Dhruv Conway, Mike a další

Zdroj: Journal of Cheminformatics; 8/16/2024, Vol. 16 Issue 1, p1-27, 27p

Témata: MACHINE learning, FEATURE selection, DATA analytics, ARTIFICIAL intelligence, DATA mining

GraphDrug: A Multimodal Graph Learning for Predicting Bioactivity and Pharmacokinetics of Drug Candidates.

Autoři: Das, Madhu Sudan Gogoi, Usha Rani Anu Samanta

Zdroj: International Journal of Environmental Sciences (2229-7359); 2025 Special Issue, Vol. 11, p1134-1145, 12p

Témata: GRAPH neural networks, PHARMACOKINETICS, DRUG discovery, MULTIVALENT molecules, DRUG efficacy

A systematic review of multi-modal large language models on domain-specific applications.

Autoři: Li, Sirui Wong, Kok Wai Wang, Guanjin a další

Zdroj: Artificial Intelligence Review; Dec2025, Vol. 58 Issue 12, p1-47, 47p

A Functionally-Grounded Benchmark Framework for XAI Methods: Insights and Foundations from a Systematic Literature Review.

Autoři: Canha, Dulce Kubler, Sylvain Främling, Kary a další

Zdroj: ACM Computing Surveys; Dec2025, Vol. 57 Issue 12, p1-40, 40p

An Analysis Of The Concept Of Law And Its Importance In Society And Education Of Jean-Jacques Rousseau.

Autoři: P. P., Yathukrishna Neena, T. S.

Zdroj: Journal of Advanced Zoology. 2024, Vol. 45 Issue 2, p42-44. 3p.

Drug design and discovery with bioinformatics tools.

Alternate Title: Diseño y descubrimiento de fármacos con herramientas bioinformáticas. (Spanish)
Projeto e descoberta de fármacos com ferramentas de bioinformática. (Portuguese)

Autoři: Oraibi, Amjad I. Zheoat, Ahmed Mohammed Sameer, Hayder Naji a další

Zdroj: Revista Colombiana de Ciencias Químico-Farmacéuticas; 2025, Vol. 54 Issue 3, p621-642, 22p

Témata: DRUG design, DRUG discovery, BIOINFORMATICS, PATIENT safety, MOLECULAR docking, DRUG target, PHARMACOLOGY, MATHEMATICAL optimization

Current practice, challenges and future opportunities in the safety assessment of newly expressed proteins in genetically modified plants.

Autoři: Casacuberta, Josep Barro, Francisco Braeuning, Albert a další

Zdroj: EFSA Journal; Aug2025, Vol. 23 Issue 8, p1-40, 40p

Témata: SAFETY, RISK assessment, TRANSGENIC organisms, PROTEIN expression, FOOD safety, TRANSGENIC plants, FOOD safety laws, SYSTEMS theory

Digital Alchemy: The Rise of Machine and Deep Learning in Small-Molecule Drug Discovery.

Autoři: Manan, Abdul Baek, Eunhye Ilyas, Sidra a další

Zdroj: International Journal of Molecular Sciences; Jul2025, Vol. 26 Issue 14, p6807, 42p

Témata: ARTIFICIAL intelligence, DRUG discovery, PHARMACEUTICAL technology, DRUG design, VIRTUAL high-throughput screening (Drug development), MACHINE learning, DEEP learning

Recent Applications of Explainable AI (XAI): A Systematic Literature Review.

Autoři: Saarela, Mirka Podgorelec, Vili

Zdroj: Applied Sciences (2076-3417); Oct2024, Vol. 14 Issue 19, p8884, 111p

Témata: CONVOLUTIONAL neural networks, ARTIFICIAL intelligence, MACHINE learning, DEEP learning, WEB databases

Using QSAR to predict polymer-drug interactions for drug delivery.

Autoři: Xin, Alison W. Rivera-Delgado, Edgardo von Recum, Horst A.

Zdroj: Frontiers in Soft Matter; 2024, p1-11, 11p

Témata: CYCLODEXTRINS, SMALL molecules, ORDINARY differential equations, DRUG interactions, STRUCTURE-activity relationships

BioBricks.ai: a versioned data registry for life sciences data assets.

Autoři: Gao, Yifan Mughal, Zakariyya Jaramillo-Villegas, Jose A. a další

Zdroj: Frontiers in Artificial Intelligence; 2025, p1-10, 10p

The Artificial Intelligence-Driven Intelligent Laboratory for Organic Chemistry Synthesis.

Autoři: Li, Tan Song, Weining Chen, Nanjiang a další

Zdroj: Applied Sciences (2076-3417); Jul2025, Vol. 15 Issue 13, p7387, 24p

Témata: ARTIFICIAL intelligence, ORGANIC chemistry, SCIENTIFIC apparatus & instruments, AUTOMATION, CLOUD computing, CHEMICAL synthesis, MACHINE learning, LABORATORIES