Results 71 to 80 of about 4,923 (198)
Empirical charges for chemoinformatics applications [PDF]
Journal of Cheminformatics, 2014 Partial atomic charges describe the distribution of electron density in a molecule, and therefore they provide clues regarding the chemical behaviour of molecules. Atomic charges are frequently used in molecular modelling applications such as molecular dynamics, docking, conformational searches, binding site prediction, etc.
Tomás Bouchal +6 more
openaire +1 more source
Journal of Cheminformatics, 2018 Simplified Particle Input ConnEction Specification (SPICES) is a particle-based molecular structure representation derived from straightforward simplifications of the atom-based SMILES line notation.
Karina van den Broek +5 more
doaj +1 more source
Prediction of Sensor Ability Based on Chemical Formula: Possible Approaches and Pitfalls
Inorganics, 2023 This review presents an analysis of different algorithms for predicting the sensory ability of organic compounds towards metal ions based on their chemical formula.
Daniil N. Yarullin +6 more
doaj +1 more source
Aquaculture, Fish and Fisheries, Volume 6, Issue 3, June 2026.ABSTRACT Aquaculture has overtaken capture fisheries as the main source of aquatic animal protein, marking a critical step in global food security. Yet, rapid intensification faces major challenges, including disease outbreaks, environmental degradation, and dependence on wild‐caught fish for feed.
Suvadip Ghara +8 more
wiley +1 more source
Deep learning for chemoinformatics
大数据, 2017 Deep learning have been successfully used in computer vision，speech recognition and natural language processing，leading to the rapid development of artificial intelligence.The key technology of deep learning was also applied to chemoinformatics，speeding ...
Youjun XU, Jianfeng PEI
doaj
Implementation of a soft grading system for chemistry in a Moodle plugin: reaction handling
Journal of CheminformaticsHere, we present a new method for evaluating questions on chemical reactions in the context of remote education. This method can be used when binary grading is not sufficient as some tolerance may be acceptable.
Louis Plyer +4 more
doaj +1 more source
Aspects of Molecular MedicineCholangiocarcinoma (CCA) is a rare but aggressive cancer affecting the bile duct, with limited treatment options and a poor prognosis. This study employed a machine learning algorithm and molecular docking using Maestro to screen 215,925 compounds from ...
Samuel Aduramurewa Osunnaya +12 more
doaj +1 more source
eFood, Volume 7, Issue 3, June 2026.This review synthesizes AI advancements in food systems, leveraging machine learning, computer vision, robotics, and IoT for 96%–100% accurate quality inspection, 30% reduced downtime, and enhanced traceability from farm to fork. It highlights transformative potential in sustainability and SDGs while addressing data, ethical, and scalability challenges
Muhammad Waqar +9 more
wiley +1 more source
Kekule.js: An Open Source JavaScript Chemoinformatics Toolkit [PDF]
, 2016 Kekule.js is an open-source, object-oriented JavaScript toolkit for chemoinformatics. It provides methods for many common tasks in molecular informatics, including chemical data input/output (I/O), two- and three-dimensional (2D/3D) rendering of chemical
Ying Dong (41989) +3 more
core +1 more source
Chemoinformatics at the University of Sheffield 2002–2014 [PDF]
This paper summarises work in chemoinformatics carried out in the Information School of the University of Sheffield during the period 2002–2014. Research studies are described on fingerprint-based similarity searching, data fusion, applications of ...
Willett, P.
core +1 more source