Some of the latest trends in cheminformatics, computation, and the world wide web are reviewed with predictions of how these are likely to impact the field of cheminformatics in the next five years. The vision and some of the work of the Chemical Informatics and Cyberinfrastructure Collaboratory at Indiana University are described, which we base around the core concepts of e-Science and cyberinfrastructure that have proven successful in other fields. Our chemical informatics cyberinfrastructure is realized by building a flexible, generic infrastructure for cheminformatics tools and databases, exporting "best of breed" methods as easily-accessible web APIs for cheminformaticians, scientists, and researchers in other disciplines, and hosting a unique chemical informatics education program aimed at scientists and cheminformatics practitioners in academia and industry.
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http://dx.doi.org/10.3233/CI-2008-0015 | DOI Listing |
Heliyon
January 2025
Tigray Agricultural Research Institute, Mekelle Soil Research Center, Mekelle, Tigray, Ethiopia.
Sesame ( L.) is an important cash crop and plays a vital role in many people's livelihoods in Ethiopia. However, its production is low due to many constraints, and low soil fertility is among the major.
View Article and Find Full Text PDFEur Phys J C Part Fields
January 2025
A measurement of the dijet production cross section is reported based on proton-proton collision data collected in 2016 at by the CMS experiment at the CERN LHC, corresponding to an integrated luminosity of up to 36.3 . Jets are reconstructed with the anti- algorithm for distance parameters of and 0.
View Article and Find Full Text PDFOrg Biomol Chem
January 2025
Immunology Frontier Research Center, Osaka University, Yamadaoka, Suita, Osaka 565-0871, Japan.
In this study, we explored the chemical modification of toll-like receptor 9 (TLR9) agonist DNA using a highly fluorescent thymine analogue, ThexT, focusing on its structural and photophysical characteristics. ThexT-labelled CpG oligonucleotides effectively demonstrated intracellular localisation within macrophage cell lines. Notably, immunostimulatory activity varied depending on the site of ThexT incorporation within the TLR9 agonist sequence.
View Article and Find Full Text PDFComput Struct Biotechnol J
December 2024
NovaMechanics Ltd, Nicosia 1070, Cyprus.
The CompSafeNano project, a Research and Innovation Staff Exchange (RISE) project funded under the European Union's Horizon 2020 program, aims to advance the safety and innovation potential of nanomaterials (NMs) by integrating cutting-edge nanoinformatics, computational modelling, and predictive toxicology to enable design of safer NMs at the earliest stage of materials development. The project leverages Safe-by-Design (SbD) principles to ensure the development of inherently safer NMs, enhancing both regulatory compliance and international collaboration. By building on established nanoinformatics frameworks, such as those developed in the H2020-funded projects NanoSolveIT and NanoCommons, CompSafeNano addresses critical challenges in nanosafety through development and integration of innovative methodologies, including advanced models, approaches including machine learning (ML) and artificial intelligence (AI)-driven predictive models and 1st-principles computational modelling of NMs properties, interactions and effects on living systems.
View Article and Find Full Text PDFProc Natl Acad Sci U S A
February 2025
Cognitive Science Program, Indiana University, Bloomington, IN 47405.
Automation transformed various aspects of our human civilization, revolutionizing industries and streamlining processes. In the domain of scientific inquiry, automated approaches emerged as powerful tools, holding promise for accelerating discovery, enhancing reproducibility, and overcoming the traditional impediments to scientific progress. This article evaluates the scope of automation within scientific practice and assesses recent approaches.
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