AIMC Topic: Cheminformatics
Clear Filters Showing 71 to 80 of 81 articles
Automated Workflows for Data Curation and Machine Learning to Develop Quantitative Structure-Activity Relationships.
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2025
The recent advancements in machine learning and the new availability of large chemical datasets made the development of tools and protocols for computational chemistry a topic of high interest. In this chapter a standard procedure to develop Quantita...
Editorial: Machine Learning in Bio-cheminformatics.
Journal of chemical information and modeling
Apr 8, 2024
Development of Drug Discovery Platforms Using Artificial Intelligence and Cheminformatics.
Chemical & pharmaceutical bulletin
Jan 1, 2024
Recently, remarkable progress has been achieved in artificial intelligence (AI), including machine learning. Various AI models have been proposed for drug discovery, including the design of small molecules, activity prediction, and three-dimensional ...
Editorial: Machine Learning in Bio-cheminformatics.
Journal of chemical information and modeling
Jan 9, 2023
Exploring Anti-osteoporosis Medicinal Herbs using Cheminformatics and Deep Learning Approaches.
Combinatorial chemistry & high throughput screening
Jan 1, 2023
BACKGROUND: Osteoporosis is a prevalent disease for the aged population. Chinese herbderived natural compounds have anti-osteoporosis effects. Due to the complexity of chemical ingredients and natural products, it is necessary to develop a high-throu...
Mol2Context-vec: learning molecular representation from context awareness for drug discovery.
Briefings in bioinformatics
Nov 5, 2021
With the rapid development of proteomics and the rapid increase of target molecules for drug action, computer-aided drug design (CADD) has become a basic task in drug discovery. One of the key challenges in CADD is molecular representation. High-qual...
Learning to SMILES: BAN-based strategies to improve latent representation learning from molecules.
Briefings in bioinformatics
Nov 5, 2021
Computational methods have become indispensable tools to accelerate the drug discovery process and alleviate the excessive dependence on time-consuming and labor-intensive experiments. Traditional feature-engineering approaches heavily rely on expert...
Artificial Intelligence and Cheminformatics-Guided Modern Privileged Scaffold Research.
Current topics in medicinal chemistry
Jan 1, 2021
With the rapid development of computer science in scopes of theory, software, and hardware, artificial intelligence (mainly in form of machine learning and more complex deep learning) combined with advanced cheminformatics is playing an increasingly ...
Deep learning and generative methods in cheminformatics and chemical biology: navigating small molecule space intelligently.
The Biochemical journal
Dec 11, 2020
The number of 'small' molecules that may be of interest to chemical biologists - chemical space - is enormous, but the fraction that have ever been made is tiny. Most strategies are discriminative, i.e. have involved 'forward' problems (have molecule...
A Deep Learning Approach to Antibiotic Discovery.
Cell
Feb 20, 2020
Due to the rapid emergence of antibiotic-resistant bacteria, there is a growing need to discover new antibiotics. To address this challenge, we trained a deep neural network capable of predicting molecules with antibacterial activity. We performed pr...
Stay Ahead of Medical AI
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 31964
- Neural Networks, Computer 30201
- Algorithms 27375
- Deep Learning 26880
- Artificial Intelligence 24818
- Robotics 13382
- Image Processing, Computer-Assisted 9730
- Retrospective Studies 9328
- Magnetic Resonance Imaging 6341
- Reproducibility of Results 5670
- Tomography, X-Ray Computed 4863
- Support Vector Machine 4762
- Computational Biology 4328
- Brain 4125
- Computer Simulation 3932
Recent Journals
- Scientific reports 6689
- Sensors (Basel, Switzerland) 4794
- PloS one 4186
- Neural networks : the official journal of the International Neural Network Society 3026
- Computational intelligence and neuroscience 1931
- Computers in biology and medicine 1915
- 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 1378
- IEEE journal of biomedical and health informatics 1167
- Journal of chemical information and modeling 1059
- Nature communications 1029
- Computer methods and programs in biomedicine 883
- Bioinformatics (Oxford, England) 872
- Journal of medical Internet research 853
- Briefings in bioinformatics 853