AIMC Topic: Cheminformatics
Clear Filters Showing 11 to 20 of 76 articles
Stereoisomers Are Not Machine Learning's Best Friends.
Journal of chemical information and modeling
Jul 1, 2024
This study addresses the challenge of accurately identifying stereoisomers in cheminformatics, which originates from our objective to apply machine learning to predict the association constant between cyclodextrin and a guest. Identifying stereoisome...
Application of Transformers in Cheminformatics.
Journal of chemical information and modeling
May 30, 2024
By accelerating time-consuming processes with high efficiency, computing has become an essential part of many modern chemical pipelines. Machine learning is a class of computing methods that can discover patterns within chemical data and utilize this...
Outline and background for the EU-OS solubility prediction challenge.
SLAS discovery : advancing life sciences R & D
Mar 20, 2024
In June 2022, EU-OS came to the decision to make public a solubility data set of 100+K compounds obtained from several of the EU-OS proprietary screening compound collections. Leveraging on the interest of SLAS for screening scientific development it...
Computational discovery of novel FYN kinase inhibitors: a cheminformatics and machine learning-driven approach to targeted cancer and neurodegenerative therapy.
Molecular diversity
Feb 28, 2024
In this study, we explored the potential of novel inhibitors for FYN kinase, a critical target in cancer and neurodegenerative disorders, by integrating advanced cheminformatics, machine learning, and molecular simulation techniques. Our approach inv...
When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges.
Journal of chemical information and modeling
Dec 20, 2023
Machine Learning (ML) techniques face significant challenges when predicting advanced chemical properties, such as yield, feasibility of chemical synthesis, and optimal reaction conditions. These challenges stem from the high-dimensional nature of th...
Potent multi-target natural inhibitors against SARS-CoV-2 from medicinal plants of the Himalaya: a discovery from hybrid machine learning, chemoinformatics, and simulation assisted screening.
Journal of biomolecular structure & dynamics
Sep 21, 2023
The emergence and immune evasion ability of SARS-CoV-2 Omicron strains, mainly BA.5.2 and BF.7 and other variants of concern have raised global apprehensions. With this context, the discovery of multitarget inhibitors may be proven more comprehensive...
Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives.
International journal of molecular sciences
Sep 15, 2023
Fullerene derivatives (FDs) are widely used in nanomaterials production, the pharmaceutical industry and biomedicine. In the present study, we focused on the potential toxic effects of FDs on the aquatic environment. First, we analyzed the binding af...
Cheminformatics and machine learning approaches for repurposing anti-viral compounds against monkeypox virus thymidylate kinase.
Molecular diversity
Aug 2, 2023
One of the emerging epidemic concerns is Monkeypox disease which is spreading globally. This disease is caused by the monkeypox virus (MPXV), with an increasing global incidence with an outbreak in 2022. One of the novel targets for monkeypox disease...
Fragments quantum descriptors in classification of bio-accumulative compounds.
Journal of molecular graphics & modelling
Aug 2, 2023
The aim of the following research is to assess the applicability of calculated quantum properties of molecular fragments as molecular descriptors in machine learning classification task. The research is based on bio-concentration and QM9-extended dat...
PREFER: A New Predictive Modeling Framework for Molecular Discovery.
Journal of chemical information and modeling
Jul 24, 2023
Machine-learning and deep-learning models have been extensively used in cheminformatics to predict molecular properties, to reduce the need for direct measurements, and to accelerate compound prioritization. However, different setups and frameworks a...
Don't Miss the Future of Medicine
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.
Subscribe NowPopular Topics
- Machine Learning 30978
- Neural Networks, Computer 29696
- Algorithms 26813
- Deep Learning 26324
- Artificial Intelligence 24267
- Robotics 13307
- Image Processing, Computer-Assisted 9512
- Retrospective Studies 9097
- Magnetic Resonance Imaging 6173
- Reproducibility of Results 5589
- Tomography, X-Ray Computed 4765
- Support Vector Machine 4678
- Computational Biology 4229
- Brain 4045
- Computer Simulation 3877
Recent Journals
- Scientific reports 5865
- Sensors (Basel, Switzerland) 4794
- PloS one 4011
- Neural networks : the official journal of the International Neural Network Society 2928
- Computational intelligence and neuroscience 1931
- Computers in biology and medicine 1839
- Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual International Conference 1686
- Studies in health technology and informatics 1278
- IEEE journal of biomedical and health informatics 1129
- Journal of chemical information and modeling 994
- Nature communications 938
- Computer methods and programs in biomedicine 883
- Bioinformatics (Oxford, England) 861
- Briefings in bioinformatics 850
- IEEE transactions on neural networks and learning systems 823