Results 81 to 90 of about 24,906 (269)

Biomedical data analyses facilitated by open cheminformatics workflows

Journal of Cheminformatics, 2023
© The Author(s) 2023. Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate ...
Eva Nittinger, Alex Clark, A. Gaulton, Barbara Zdrazil   +3 more
semanticscholar   +1 more source

Accelerating Primary Screening of USP8 Inhibitors from Drug Repurposing Databases with Tree‐Based Machine Learning

Advanced Intelligent Discovery, EarlyView.
This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng, Sharon Ai Er Lam, Wei Chun Lim, Hannah Hui Min Toh, Shi Jun Ang   +4 more
wiley   +1 more source

Kernel learning for ligand-based virtual screening: discovery of a new PPARgamma agonist [PDF]

, 2010
Poster presentation at 5th German Conference on Cheminformatics: 23. CIC-Workshop Goslar, Germany. 8-10 November 2009 We demonstrate the theoretical and practical application of modern kernel-based machine learning methods to ligand-based virtual ...
Hansen, Katja, Müller, Klaus-Robert, Proschak, Ewgenij, Rau, Oliver, Rupp, Matthias, Schneider, Gisbert (Prof. Dr.), Schroeter, Timon, Schubert-Zsilavecz, Manfred (Prof. Dr.), Steri, Ramona, Zettl, Heiko   +9 more
core  

Toward Predictable Nanomedicine: Current Forecasting Frameworks for Nanoparticle–Biology Interactions

Advanced Intelligent Discovery, EarlyView.
Predictive models successfully screen nanoparticles for toxicity and cellular uptake. Yet, complex biological dynamics and sparse, nonstandardized data limit their accuracy. The field urgently needs integrated artificial intelligence/machine learning, systems biology, and open‐access data protocols to bridge the gap between materials science and safe ...
Mariya L. Ivanova, Michael Nicholls, Nicola Russo, Gueorgui Mihaylov, Konstantin Nikolic   +4 more
wiley   +1 more source

TeachOpenCADD 2022: open source and FAIR Python pipelines to assist in structural bioinformatics and cheminformatics research

Nucleic Acids Res., 2022
Computational pipelines have become a crucial part of modern drug discovery campaigns. Setting up and maintaining such pipelines, however, can be challenging and time-consuming—especially for novice scientists in this domain.
Dominique Sydow, Jaime Rodríguez-Guerra, Talia B. Kimber, David Schaller, Corey J Taylor, Yonghui Chen, Mareike Leja, Sakshi Misra, Michele Wichmann, Armin Ariamajd, Andrea Volkamer   +10 more
semanticscholar   +1 more source

Artificial intelligence in preclinical epilepsy research: Current state, potential, and challenges

Epilepsia Open, EarlyView.
Abstract Preclinical translational epilepsy research uses animal models to better understand the mechanisms underlying epilepsy and its comorbidities, as well as to analyze and develop potential treatments that may mitigate this neurological disorder and its associated conditions. Artificial intelligence (AI) has emerged as a transformative tool across
Jesús Servando Medel‐Matus, Cesar Santana‐Gomez, Ruby G. Escalante, Dominique Duncan, Pedro F. Viana, Giulia Sofia Cereda, Naoto Kuroda, Aristea S. Galanopoulou   +7 more
wiley   +1 more source

The Blue Obelisk Community [PDF]

, 2011
Poster presented at the VSMF symposium held at the Unilever Centre on 2011-01-17The Internet has brought together a group of chemists who are driven by wanting to do things better, but are frustrated with the Closed systems that chemists currently have ...
Murray-Rust, Peter, O'Boyle, Noel M
core  

Cheminformatics-Guided Cell-Free Exploration of Peptide Natural Products.

Journal of the American Chemical Society
There have been significant advances in the flexibility and power of in vitro cell-free translation systems. The increasing ability to incorporate noncanonical amino acids and complement translation with recombinant enzymes has enabled cell-free ...
Jarrett M Pelton, Joshua E. Hochuli, Patric W. Sadecki, T. Katoh, H. Suga, Leslie M. Hicks, E. Muratov, A. Tropsha, A. Bowers   +8 more
semanticscholar   +1 more source

Artificial intelligence strategies for predicting kinase inhibitor resistance: A comprehensive review of methods, challenges, and future perspectives

Journal of Intelligent Medicine, EarlyView.
Abstract Kinase inhibitors are essential in targeted cancer therapy, yet resistance often emerges through secondary mutations, activation of compensatory signaling pathways, or drug‐efflux mechanisms. Artificial intelligence (AI) provides a workflow‐based strategy rather than a list of unrelated tools for predicting and addressing kinase‐inhibitor ...
Faris Hassan, Mohanad Ali Deifallah, Alaa Zaghloul, Rania Elgohary   +3 more
wiley   +1 more source

Democratizing cheminformatics: interpretable chemical grouping using an automated KNIME workflow

Journal of Cheminformatics
With the increased availability of chemical data in public databases, innovative techniques and algorithms have emerged for the analysis, exploration, visualization, and extraction of information from these data.
J. T. Moreira-Filho, Dhruv Ranganath, Mike Conway, Charles Schmitt, Nicole C. Kleinstreuer, K. Mansouri   +5 more
semanticscholar   +1 more source